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Title: Materials Data on CsBa(BO2)3 by Materials Project

Abstract

CsBaB3O6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.36 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å.more » In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ba2+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-556936
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; CsBa(BO2)3; B-Ba-Cs-O
OSTI Identifier:
1269617
DOI:
https://doi.org/10.17188/1269617

Citation Formats

The Materials Project. Materials Data on CsBa(BO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269617.
The Materials Project. Materials Data on CsBa(BO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1269617
The Materials Project. 2020. "Materials Data on CsBa(BO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1269617. https://www.osti.gov/servlets/purl/1269617. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269617,
title = {Materials Data on CsBa(BO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBaB3O6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.36 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ba2+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, two Ba2+, and one B3+ atom.},
doi = {10.17188/1269617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}