Materials Data on Ca(BiO2)2 by Materials Project
Abstract
CaBi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–3.00 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.28–2.58 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Bi3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Bi3+ atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5722
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca(BiO2)2; Bi-Ca-O
- OSTI Identifier:
- 1321500
- DOI:
- https://doi.org/10.17188/1321500
Citation Formats
The Materials Project. Materials Data on Ca(BiO2)2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1321500.
The Materials Project. Materials Data on Ca(BiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1321500
The Materials Project. 2014.
"Materials Data on Ca(BiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1321500. https://www.osti.gov/servlets/purl/1321500. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1321500,
title = {Materials Data on Ca(BiO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–3.00 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.28–2.58 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Bi3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Bi3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Bi3 trigonal bipyramids.},
doi = {10.17188/1321500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}