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Title: Materials Data on CdGa(AgSe2)2 by Materials Project

Abstract

CdGa(AgSe2)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag+1.50+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.69 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.71 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to twomore » equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1213864
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; CdGa(AgSe2)2; Ag-Cd-Ga-Se
OSTI Identifier:
1684470
DOI:
https://doi.org/10.17188/1684470

Citation Formats

The Materials Project. Materials Data on CdGa(AgSe2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684470.
The Materials Project. Materials Data on CdGa(AgSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684470
The Materials Project. 2019. "Materials Data on CdGa(AgSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684470. https://www.osti.gov/servlets/purl/1684470. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684470,
title = {Materials Data on CdGa(AgSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdGa(AgSe2)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag+1.50+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.69 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.71 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag+1.50+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra.},
doi = {10.17188/1684470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}