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Title: Materials Data on CaBi2O5 by Materials Project

Abstract

CaBi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.85 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the fourth Bi4+ site, Bi4+ is bonded to five O2- atomsmore » to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-4429
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; CaBi2O5; Bi-Ca-O
OSTI Identifier:
1321004
DOI:
https://doi.org/10.17188/1321004

Citation Formats

The Materials Project. Materials Data on CaBi2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321004.
The Materials Project. Materials Data on CaBi2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1321004
The Materials Project. 2020. "Materials Data on CaBi2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1321004. https://www.osti.gov/servlets/purl/1321004. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1321004,
title = {Materials Data on CaBi2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.85 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the fourth Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom.},
doi = {10.17188/1321004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}