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Title: Materials Data on Cs2Ga2B2O7 by Materials Project

Abstract

Cs2Ga2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and twomore » longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Ga3+, and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556330
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; Cs2Ga2B2O7; B-Cs-Ga-O
OSTI Identifier:
1269292
DOI:
https://doi.org/10.17188/1269292

Citation Formats

The Materials Project. Materials Data on Cs2Ga2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269292.
The Materials Project. Materials Data on Cs2Ga2B2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1269292
The Materials Project. 2020. "Materials Data on Cs2Ga2B2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1269292. https://www.osti.gov/servlets/purl/1269292. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269292,
title = {Materials Data on Cs2Ga2B2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Ga2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Ga3+, and one B3+ atom.},
doi = {10.17188/1269292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}