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Title: Materials Data on Ca(BiO2)2 by Materials Project

Abstract

CaBi2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.36 Å. In the fourth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. There are eightmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with five OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, an edgeedge with one OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558751
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(BiO2)2; Bi-Ca-O
OSTI Identifier:
1270481
DOI:
10.17188/1270481

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca(BiO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270481.
Persson, Kristin, & Project, Materials. Materials Data on Ca(BiO2)2 by Materials Project. United States. doi:10.17188/1270481.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca(BiO2)2 by Materials Project". United States. doi:10.17188/1270481. https://www.osti.gov/servlets/purl/1270481. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270481,
title = {Materials Data on Ca(BiO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaBi2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.36 Å. In the fourth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with five OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, an edgeedge with one OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid.},
doi = {10.17188/1270481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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