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  • 1
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    Online Resource
    High‐pressure behavior and phase transition of jadarite, a promising B and Li mineral commodity
    Wiley ; 2022
    In:  Journal of the American Ceramic Society Vol. 105, No. 11 ( 2022-11), p. 7011-7021
    Details
    In: Journal of the American Ceramic Society, Wiley, Vol. 105, No. 11 ( 2022-11), p. 7011-7021
    Abstract: The high‐pressure behavior of a natural jadarite (ideally LiNaSiB 3 O 7 (OH), a  ∼ 6.76 Å, b  ∼ 13.80 Å, c  ∼ 7.69 Å, β  = 124.09°, space group P 2 1 / c ) has been studied by in situ single‐crystal and powder synchrotron X‐ray diffraction up to 20 GPa, with a diamond anvil cell and using He as a hydrostatic pressure‐transmitting fluid. Between 16.57(5) and 17.04(5) GPa, jadarite undergoes a first‐order iso‐symmetric phase transition, which is reconstructive in character, with a Δ V of approximately ‐3%. The structure of the high‐pressure polymorph was solved and refined (to R 1  ∼ 4%). The isothermal bulk modulus of the low‐ P polymorph of jadarite is K V 0 =   55.0(5) GPa ( β V 0 = 0.0182(2) GPa –1 ), and its P ‐derivative is 3.84(9). The compressional anisotropy, derived along the three main crystallographic directions, is modest, with β a 0 : β b 0 : β c 0  = 1.23:1:1.23. The P ‐induced deformation mechanisms at the atomic scale, which lead to phase transition, are described.
    Type of Medium: Online Resource
    ISSN: 0002-7820 , 1551-2916
    URL: Issue
    URL: Article
    DOI: 10.1111/jace.v105.11
    DOI: 10.1111/jace.18659
    RVK:
    VA 1120
    Language: English
    Publisher: Wiley
    Publication Date: 2022
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    detail.hit.zdb_id: 219232-9
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  • 2
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    Jadarite, LiNaSiB3O7(OH), a new mineral species from the Jadar Basin, Serbia
    Schweizerbart ; 2007
    In:  European Journal of Mineralogy Vol. 19, No. 4 ( 2007-09-13), p. 575-580
    Details
    In: European Journal of Mineralogy, Schweizerbart, Vol. 19, No. 4 ( 2007-09-13), p. 575-580
    Type of Medium: Online Resource
    ISSN: 0935-1221
    Uniform Title: Jadarite, LiNaSiB3O7(OH), a new mineral species from the Jadar Basin, Serbia
    URL: Article
    DOI: 10.1127/0935-1221/2007/0019-1741
    RVK:
    TE 1000
    Language: English , English
    Publisher: Schweizerbart
    Publication Date: 2007
    detail.hit.zdb_id: 1000286-8
    detail.hit.zdb_id: 2039451-2
    SSG: 13
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  • 3
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    LiNaSiB 3 O 7 (OH) – novel structure of the new borosilicate mineral jadarite determined from laboratory powder diffraction data
    International Union of Crystallography (IUCr) ; 2007
    In:  Acta Crystallographica Section B Structural Science Vol. 63, No. 3 ( 2007-06-01), p. 396-401
    Details
    In: Acta Crystallographica Section B Structural Science, International Union of Crystallography (IUCr), Vol. 63, No. 3 ( 2007-06-01), p. 396-401
    Abstract: The structure of a new mineral jadarite, LiNaSiB 3 O 7 (OH) (IMA mineral 2006–36), has been determined by simulated annealing and Rietveld refinement of laboratory X-ray powder diffraction data. The structure contains a layer of corner-sharing, tetrahedrally coordinated Li, Si and B forming an unbranched vierer single layer, which is decorated with triangular BO 3 groups. The Na ion is situated between the tetrahedral layers in a distorted octahedral site. As the very high boron content in this mineral makes obtaining neutron diffraction data very problematic, ab initio optimization using VASP was used to validate the structure and to better localize the H atom. The H atom is located on the apex of the triangular BO 3 group and is involved in a weak intralayer hydrogen bond. The final Rietveld refinement agrees with the ab initio optimization with regard to a hydrogen bond between the H atom and one of the tetrahedral corner O atoms. The refined structure seems to be of a remarkably high quality given the complexity of the structure, the high proportion of very light elements and the fact that it was determined from relatively low-resolution laboratory data over a limited 2θ range (10–90° 2θ).
    Type of Medium: Online Resource
    ISSN: 0108-7681
    URL: Article
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S0108768107010130
    DOI: 10.1107/S0108768107010130/lm5008sup1.cif
    DOI: 10.1107/S0108768107010130/lm5008sup2.txt
    DOI: 10.1107/S0108768107010130/lm5008sup3.pdf
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2007
    detail.hit.zdb_id: 2020841-8
    SSG: 13
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  • 4
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    Upper Rio Grande Basin Water-Resource Status and Trends: Focus Area Study Review and Synthesis
    American Society of Agricultural and Biological Engineers (ASABE) ; 2022
    In:  Journal of the ASABE Vol. 65, No. 4 ( 2022), p. 881-901
    Details
    In: Journal of the ASABE, American Society of Agricultural and Biological Engineers (ASABE), Vol. 65, No. 4 ( 2022), p. 881-901
    Abstract: Highlights Upper Rio Grande Basin increased population by 80% with flat public supply water withdrawals from 1980 to 2015. Significant decreasing trends in precipitation, snowmelt rate, streamflow, baseflow, and ET were observed. Simulated near-native streamflow was greater than previous estimates, particularly for higher flow years. More precipitation as rain, slower snowmelt, less streamflow, and greater baseflow fraction impact water security. Abstract. The Upper Rio Grande Basin (URGB) is a critical international water resource under pressure from a myriad of climatic, ecological, infrastructural, water-use, and legal constraints. The objective of this study is to provide a comprehensive assessment of the spatial distribution and temporal trends of selected water-budget components (snow processes, evapotranspiration (ET), streamflow processes, and groundwater storage) using integrated analyses, such as watershed modeling and water availability and use data in the URGB over the past three decades. A spatially distributed snow evolution modeling system simulated snowpack processes over 34 years (1984–2017). It highlighted snow water equivalent declines from -35 to -77 mm/decade with widespread variability across elevation zones and land cover types. Gridded actual ET data from the SSEBop model were developed and tested for the URGB and demonstrated that all land-cover types had significant decreasing trends (1986-2015) ranging from -14 to -80 mm/decade. Conductivity-mass-balance (CMB) hydrograph separation results found that baseflow forms a large component of total streamflow, ranging from 29 to 69% (49% average) of total streamflow at 17 URGB sites upstream of Albuquerque, NM. Three of 4 graphical hydrograph separation methods in the U.S. Geological Survey Groundwater Toolbox were found to be inappropriate for estimating baseflow in the URGB; the most promising method, baseflow index (BFI) Standard, was optimized using CMB data and tested at three URGB sites, with resulting overestimation of 0 to 47%. Simulated changes in groundwater storage were extracted from historical and recent groundwater-flow models of select alluvial basins (San Luis, Española, Middle Rio Grande, and Tularosa-Hueco). In general, decreases in groundwater storage were observed from 1903 to 2013 except for the San Luis alluvial basin (Colorado), where periods of recovery are observed. The PRMS hydrologic model was successfully calibrated for 9 near-native subbasins (Nash-Sutcliffe efficiency 0.47 to 0.85) and parameters translated to the remaining subbasins; compared to simulated near-native flows (with minimal influence of reservoirs or diversions), observed Rio Grande streamgage flows demonstrated reductions of 40% or more for New Mexico and Texas areas of the basin. Significant decreasing trends (1980-2015) in precipitation, snowmelt rate, streamflow, and baseflow were observed at many of the 12 streamgage basins studied, which suggests that the decreasing trends for actual ET may be related to overall decreasing water availability in the basin, with negative implications for agricultural production and groundwater abstraction. Water security concerns arise from our findings of higher fraction precipitation as rain, slower snowmelt rates leading to decreasing streamflow production, and an increasing fraction of baseflow, all of which will affect the timing and magnitude of water available for human needs in the basin. Keywords: Baseflow, Evapotranspiration, Groundwater, Snow, Streamflow, Watershed model, Water supply.
    Type of Medium: Online Resource
    ISSN: 2769-3287
    URL: Article
    DOI: 10.13031/ja.14964
    Language: English
    Publisher: American Society of Agricultural and Biological Engineers (ASABE)
    Publication Date: 2022
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  • 5
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    The crystal-structure determination and redefinition of eztlite, Pb 2 2+ Fe 3 3+ (Te 4+ O 3 ) 3 (SO 4 )O 2 Cl
    Mineralogical Society ; 2018
    In:  Mineralogical Magazine Vol. 82, No. 6 ( 2018-12), p. 1355-1367
    Details
    In: Mineralogical Magazine, Mineralogical Society, Vol. 82, No. 6 ( 2018-12), p. 1355-1367
    Abstract: The crystal structure of eztlite has been determined using single-crystal synchrotron X-ray diffraction and supported using electron microprobe analysis and powder diffraction. Eztlite, a secondary tellurium mineral from the Moctezuma mine, Mexico, is monoclinic, space group Cm , with a = 11.466(2) Å, b = 19.775(4) Å, c = 10.497(2) Å, β = 102.62(3)° and V = 2322.6(9) Å 3 . The chemical formula of eztlite has been revised to ${\rm Pb}_{\rm 2}^{2 +} {\rm Fe}_3^{3 +} $ (Te 4+ O 3 ) 3 (SO 4 )O 2 Cl from that stated previously as ${\rm Fe}_6^{3 +} {\rm Pb}_{\rm 2}^{2 +} $ (Te 4+ O 3 ) 3 (Te 6+ O 6 )(OH) 10 · n H 2 O. This change has been accepted by the Commission on New Minerals, Nomenclature and Classification of the International Mineralogical Association, Proposal 18-A. Eztlite was reported originally to be a mixed-valence Te oxysalt; however the crystal structure, bond-valence analysis and charge balance considerations clearly show that all Te is tetravalent. Eztlite contains a unique combination of elements and is only the second Te oxysalt to contain both sulfate and chloride. The crystal structure of eztlite contains mitridatite-like layers, with a repeating triangular nonameric [ ${\rm Fe}_9^{3 +} $ O 36 ] 45– arrangement formed by nine edge-sharing Fe 3+ O 6 octahedra, decorated by four trigonal pyramidal Te 4+ O 3 groups, compared to PO 4 or AsO 4 tetrahedra in mitridatite-type minerals. In eztlite, all four tellurite groups associated with one nonamer are orientated with the lone pair of the Te atoms pointing in the same direction, whereas in mitridatite the central tetrahedron is orientated in the opposite direction to the others. In mitridatite-type structures, interlayer connections are formed exclusively via Ca 2+ and water molecules, whereas the eztlite interlayer contains Pb 2+ , sulfate tetrahedra and Cl – . Interlayer connectivity in eztlite is achieved primarily by connections via the long bonds of Pbφ 8 and Pbφ 9 groups to sulfate tetrahedra and to Cl – . Secondary connectivity is via Te–O and Te–Cl bonds.
    Type of Medium: Online Resource
    ISSN: 0026-461X , 1471-8022
    URL: Article
    DOI: 10.1180/mgm.2018.108
    RVK:
    TE 1000
    Language: English
    Publisher: Mineralogical Society
    Publication Date: 2018
    detail.hit.zdb_id: 2034522-7
    SSG: 13
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  • 6
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    Siidraite, Pb2Cu(OH)2I3, from Broken Hill, New South Wales, Australia: the third halocuprate(I) mineral
    Schweizerbart ; 2017
    In:  European Journal of Mineralogy Vol. 29, No. 6 ( 2017-12-01), p. 1027-1030
    Details
    In: European Journal of Mineralogy, Schweizerbart, Vol. 29, No. 6 ( 2017-12-01), p. 1027-1030
    Type of Medium: Online Resource
    ISSN: 0935-1221
    Uniform Title: Siidraite, Pb2Cu(OH)2I3, from Broken Hill, New South Wales, Australia: the third halocuprate(I) mineral
    URL: Article
    DOI: 10.1127/ejm/2017/0029-2676
    RVK:
    TE 1000
    Language: English , English
    Publisher: Schweizerbart
    Publication Date: 2017
    detail.hit.zdb_id: 1000286-8
    detail.hit.zdb_id: 2039451-2
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  • 7
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    The new mineral tomiolloite, Al12(Te4+O3)5[(SO3)0.5(SO4)0.5](OH)24: A unique microporous tellurite structure
    Mineralogical Society of America ; 2022
    In:  American Mineralogist Vol. 107, No. 12 ( 2022-12-1), p. 2167-2175
    Details
    In: American Mineralogist, Mineralogical Society of America, Vol. 107, No. 12 ( 2022-12-1), p. 2167-2175
    Abstract: Tomiolloite (IMA2021-019) is a new aluminum tellurite sulfite-sulfate mineral discovered at the Bambolla mine, Moctezuma, Sonora, Mexico, a well-known tellurium (Te) mineral locality. Tomiolloite forms roughly spherical clusters of crystals comprised of very thin, needle-like crystals (1 μm diameter, ~40 μm length) around a core of small, stubbier, broken crystals. Tomiolloite is generally found growing on tellurite or quartz. The strongest powder X-ray diffraction lines are [dobs Å (Iobs) (hkl)]: 11.667 (89) (100), 8.240 (38) (101), 4.107 (29) (202,211,121), 3.223 (100) (203,302,130), and 2.905 (37) (213,123,222,400). The empirical formula of tomiolloite, as determined by electron microprobe analysis, is (Al10.64Te1.016+Fe0.313+Zn0.04)Σ12(Te5.004+Pb0.02)Σ5.02(S0.494+S0.496+Si0.02)Σ1.00O21.53[(OH)20.86Cl0.11] Σ20.97, which is simplified to the ideal formula Al12(Te4+O3)5[(SO3)0.5(SO4)0.5](OH)24. Significant Te6+ substitution for Al3+ is observed in tomiolloite, verified by X-ray photoelectron spectroscopy and crystal-structure analysis. The structure of tomiolloite was determined using synchrotron single-crystal X-ray diffraction, showing that tomiolloite is hexagonal and crystallizes in the space-group P63/m, with the unit-cell parameters a = 13.3360(19) Å, c = 11.604(2) Å, V = 1787.3(6) Å3, and Z = 2. Tomiolloite has a unique microporous framework structure, which bears a slight similarity to that of zemannite, but it has a much larger cavity diameter (8.85 Å). The framework is built from edge-sharing Mφ6 octahedra (M = Al3+ and Te6+), Te4+O3 trigonal pyramids, and Te4+O4 disphenoids. Mφ6 octahedra edge-share to form crankshaft-shaped chains along c, with Te4+On polyhedra filling notches in the crankshafts and providing linkages between adjacent chains. The framework has an overall positive charge, which is balanced by the presence of both sulfite (SO32−) trigonal pyramids and sulfate (SO42−) tetrahedra in the channels.
    Type of Medium: Online Resource
    ISSN: 0003-004X , 1945-3027
    URL: Article
    DOI: 10.2138/am-2022-8368
    RVK:
    VA 1700
    Language: English
    Publisher: Mineralogical Society of America
    Publication Date: 2022
    detail.hit.zdb_id: 3514-2
    detail.hit.zdb_id: 2045960-9
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  • 8
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    Polytypism in mcalpineite: a study of natural and synthetic Cu 3 TeO 6
    International Union of Crystallography (IUCr) ; 2022
    In:  Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Vol. 78, No. 1 ( 2022-02-01), p. 20-32
    Details
    In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 78, No. 1 ( 2022-02-01), p. 20-32
    Abstract: Synthetic and naturally occurring forms of tricopper orthotellurate, Cu II 3 Te VI O 6 (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, Cu II 3 Te VI O 6 is shown to occur in two polytypes. The higher-symmetric Cu II 3 Te VI O 6 -1 C polytype is cubic, space group Ia 3 , with a = 9.537 (1) Å and V = 867.4 (3) Å 3 as reported in previous studies. The 1 C polytype is a well characterized structure consisting of alternating layers of Cu II O 6 octahedra and both Cu II O 6 and Te VI O 6 octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic Cu II 3 Te VI O 6 -2 O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2 O polytype crystallizes in space group Pcca , with a = 9.745 (3) Å, b = 9.749 (2) Å, c = 9.771 (2) Å and V = 928.3 (4) Å 3 . High-precision XRPD data were also collected on Cu II 3 Te VI O 6 -2 O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) Å, b = 9.55853 (11) Å, c = 9.62891 (15) Å and V = 880.03 (2) Å 3 . The lower symmetry of the 2 O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second Cu II O 6 and Te VI O 6 octahedral layer by (1/4, 1/4, 0), leading to an offset of Te VI O 6 and Cu II O 6 octahedra in every second layer giving an ABAB * stacking arrangement. Syntheses of Cu II 3 Te VI O 6 showed that low-temperature (473 K) hydrothermal conditions generally produce the 2 O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2 O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of Cu II 3 Te VI O 6 . In Raman spectroscopy, Cu II 3 Te VI O 6 -1 C has a single strong band around 730 cm −1 , whereas Cu II 3 Te VI O 6 -2 O shows a broad double maximum with bands centred around 692 and 742 cm −1 .
    Type of Medium: Online Resource
    ISSN: 2052-5206
    URL: Article
    URL: Article
    URL: Article
    DOI: 10.1107/S2052520621013032
    DOI: 10.1107/S2052520621013032/lo5099sup1.cif
    DOI: 10.1107/S2052520621013032/lo5099Isup2.hkl
    Language: Unknown
    Publisher: International Union of Crystallography (IUCr)
    Publication Date: 2022
    detail.hit.zdb_id: 2020841-8
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  • 9
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    The Hexagonal ↔ Orthorhombic Structural Phase Transition in Claringbullite, Cu4FCl(OH)6
    Mineralogical Association of Canada ; 2021
    In:  The Canadian Mineralogist Vol. 59, No. 1 ( 2021-01-01), p. 265-285
    Details
    In: The Canadian Mineralogist, Mineralogical Association of Canada, Vol. 59, No. 1 ( 2021-01-01), p. 265-285
    Abstract: Frustrated magnetic phases have been a perennial interest to theoreticians wishing to understand the energetics and behavior of quasi-chaotic systems at the quantum level. This behavior also has potentially wide applications to developing quantum data-storage devices. Several minerals are examples of such phases. Since the definition of herbertsmithite, Cu3ZnCl2(OH)6, as a new mineral in 2004 and the rapid realization of the significance of its structure as a frustrated antiferromagnetic phase with a triangular magnetic lattice, there has been intense study of its magnetic properties and those of synthetic compositional variants. In the past five years it has been recognized that the layered copper hydroxyhalides barlowite, Cu4BrF(OH)6, and claringbullite, Cu4FCl(OH)6, are also the parent structures of a family of kagome phases, as they also have triangular magnetic lattices. This paper concerns the structural behavior of claringbullite that is a precursor to the novel frustrated antiferromagnetic states that occur below 30 K in these minerals. The reversible hexagonal (P63/mmc) ↔ orthorhombic (Pnma or Cmcm) structural phase transition in barlowite at 200−270 K has been known for several years, but the details of the structural changes that occur through the transition have been largely unexplored, with the focus instead being on quantifying the low-temperature magnetic behavior of the orthorhombic phase. This paper reports the details of the structural phase transition in natural claringbullite at 100−293 K as studied by single-crystal X-ray diffraction. The transition temperature has been determined to lie between 270 and 293 K. The progressive disordering of Cu at the unusual trigonal prismatic Cu(OH)6 site on heating is quantified through the phase transition for the first time, and a methodology for refining this disorder is presented. Key changes in the behavior of Cu(OH)4Cl2 octahedra in claringbullite have been identified that suggest why the Pnma structure is likely stabilized over an alternative Cmcm structure. It is proposed that the presence of a non-centrosymmetric octahedron in the Pnma structure allows more effective structural relaxation during the phase transition than can be achieved by the Cmcm structure, which has only centrosymmetric octahedra.
    Type of Medium: Online Resource
    ISSN: 1499-1276 , 0008-4476
    URL: Article
    DOI: 10.3749/canmin.2000041
    Language: English
    Publisher: Mineralogical Association of Canada
    Publication Date: 2021
    detail.hit.zdb_id: 217244-6
    detail.hit.zdb_id: 2046640-7
    SSG: 13
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  • 10
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    ChemInform Abstract: A Naturally‐Occurring New Lead‐Based Halocuprate(I).
    Wiley ; 2016
    In:  ChemInform Vol. 47, No. 27 ( 2016-06)
    Details
    In: ChemInform, Wiley, Vol. 47, No. 27 ( 2016-06)
    Abstract: Pb 2 Cu(OH) 2 I 3 , a new type of a halocuprate(I) is discovered as a natural mineral in a rock specimen from the Cu—Zn—Pb ore deposit in NSW, Australia.
    Type of Medium: Online Resource
    ISSN: 0931-7597 , 1522-2667
    URL: Issue
    URL: Article
    DOI: 10.1002/chin.v47.27
    DOI: 10.1002/chin.201627003
    Language: English
    Publisher: Wiley
    Publication Date: 2016
    detail.hit.zdb_id: 2110203-X
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