In:
Acta Crystallographica Section B Structural Science, International Union of Crystallography (IUCr), Vol. 63, No. 6 ( 2007-12-01), p. 812-818
Abstract:
On the basis of the bond-valence model (BVM) and structure-map technology, the structural stability and formability of AB O 3 -type perovskite compounds were investigated in 376 AB O 3 -type compounds. A new criterion of structural stability for AB O 3 -type perovskite compounds has been established by the bond-valence calculated tolerance factors, which are in the range 0.822−1.139. All global instability indices for AB O 3 -type perovskite compounds are found to be less than 1.2 v.u. (valence units) and increase with a decrease in oxidation state of the B cations ( i.e. structural stability in the formation of an ideal cubic perovskite follows the order A + B 5+ O 3 -type 〉 A 2+ B 4+ O 3 -type 〉 A 3+ B 3+ O 3 -type). Three new two-dimensional structure maps were constructed based on the ideal A —O and B —O bond distances derived from the BVM. These maps indicate the likelihood of particular perovskite compounds being formed. The present work enables novel perovskite and perovskite-related compounds to be explored by screening all the possible elemental combinations in future crystal engineering.
Type of Medium:
Online Resource
ISSN:
0108-7681
DOI:
10.1107/S0108768107046174
DOI:
10.1107/S0108768107046174/bs5049sup1.pdf
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2007
detail.hit.zdb_id:
2020841-8
SSG:
13
Permalink
