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Title: Materials Data on Cd2Ga2Se5 by Materials Project

Abstract

Cd2Ga2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with five CdSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.64–2.74 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site,more » Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1227014
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; Cd2Ga2Se5; Cd-Ga-Se
OSTI Identifier:
1667183
DOI:
https://doi.org/10.17188/1667183

Citation Formats

The Materials Project. Materials Data on Cd2Ga2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667183.
The Materials Project. Materials Data on Cd2Ga2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1667183
The Materials Project. 2020. "Materials Data on Cd2Ga2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1667183. https://www.osti.gov/servlets/purl/1667183. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1667183,
title = {Materials Data on Cd2Ga2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd2Ga2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with five CdSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.64–2.74 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1667183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}