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Title: Materials Data on CsSi2BO6 by Materials Project

Abstract

CsBSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.53 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Si4+ atoms.

Publication Date:
Other Number(s):
mp-1019719
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; CsSi2BO6; B-Cs-O-Si
OSTI Identifier:
1350834
DOI:
10.17188/1350834

Citation Formats

The Materials Project. Materials Data on CsSi2BO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350834.
The Materials Project. Materials Data on CsSi2BO6 by Materials Project. United States. doi:10.17188/1350834.
The Materials Project. 2020. "Materials Data on CsSi2BO6 by Materials Project". United States. doi:10.17188/1350834. https://www.osti.gov/servlets/purl/1350834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1350834,
title = {Materials Data on CsSi2BO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBSi2O6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.53 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1350834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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