Published January 16, 2007
| Version v1
Journal article
On the existence of Ca2Bi-crystal and electronic structure of Ca4Bi2O
Creators
- 1. Department of Chemistry, University of Delaware, Newark, DE 19716 (United States)
Description
Reported are the structure refinements and the electronic structure calculations for the ternary compound Ca4Bi2O, up until now erroneously known as the binary Ca2Bi. Ca4Bi2O crystallizes in the body-centered tetragonal space group I4/mmm (no. 139), with cell parameters a = 4.719(2) A and c = 16.505(9) A at 120 K, and its structure can be regarded as built of oxygen-centered octahedra of Ca, forming infinite layers via corner sharing, i.e. as an anti-type of the perovskite-related K2NiF4. The bonding in Ca4Bi2O has been further analyzed using electronic structure calculations (LMTO-ASA), which confirm that Ca4Bi2O and related phases, as expected, are closed-shell compounds
Additional details
Identifiers
- DOI
- 10.1016/j.jallcom.2006.02.046;
- PII
- S0925-8388(06)00257-X;
Publishing Information
- Journal Title
- Journal of Alloys and Compounds
- Journal Volume
- 427
- Journal Issue
- 1-2
- Journal Page Range
- p. 67-72
- ISSN
- 0925-8388
- CODEN
- JALCEU
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38046533
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- BISMUTH COMPOUNDS; CALCIUM COMPOUNDS; CRYSTALS; ELECTRONIC STRUCTURE; INTERMETALLIC COMPOUNDS; LAYERS; OXIDES; PEROVSKITE; SPACE GROUPS; TETRAGONAL LATTICES; X-RAY DIFFRACTION
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; ALLOYS; CHALCOGENIDES; COHERENT SCATTERING; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIFFRACTION; MINERALS; OXIDE MINERALS; OXYGEN COMPOUNDS; PEROVSKITES; SCATTERING; SYMMETRY GROUPS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.