DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsGa2(Se2O7)2 by Materials Project

Abstract

CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c 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 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.more » In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.« less

Publication Date:
Other Number(s):
mp-1195725
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; CsGa2(Se2O7)2; Cs-Ga-O-Se
OSTI Identifier:
1753745
DOI:
https://doi.org/10.17188/1753745

Citation Formats

The Materials Project. Materials Data on CsGa2(Se2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753745.
The Materials Project. Materials Data on CsGa2(Se2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753745
The Materials Project. 2020. "Materials Data on CsGa2(Se2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753745. https://www.osti.gov/servlets/purl/1753745. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753745,
title = {Materials Data on CsGa2(Se2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c 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 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.},
doi = {10.17188/1753745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}