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Title: Materials Data on CsBe4(BO3)3 by Materials Project

Abstract

CsBe4(BO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Cs–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 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 1.35–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the second O2- site, O2- is bondedmore » in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1019718
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; CsBe4(BO3)3; B-Be-Cs-O
OSTI Identifier:
1350760
DOI:
10.17188/1350760

Citation Formats

The Materials Project. Materials Data on CsBe4(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350760.
The Materials Project. Materials Data on CsBe4(BO3)3 by Materials Project. United States. doi:10.17188/1350760.
The Materials Project. 2020. "Materials Data on CsBe4(BO3)3 by Materials Project". United States. doi:10.17188/1350760. https://www.osti.gov/servlets/purl/1350760. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1350760,
title = {Materials Data on CsBe4(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBe4(BO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Cs–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 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 1.35–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one B3+ atom.},
doi = {10.17188/1350760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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