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Title: Materials Data on Cd2GaAgSe4 by Materials Project

Abstract

Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.71 Å) Ag–Se bond lengths. 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 three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.75 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spreadmore » of Ga–Se bond distances ranging from 2.42–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SeCd3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SeCdGa2Ag tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226972
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; Cd2GaAgSe4; Ag-Cd-Ga-Se
OSTI Identifier:
1698665
DOI:
https://doi.org/10.17188/1698665

Citation Formats

The Materials Project. Materials Data on Cd2GaAgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698665.
The Materials Project. Materials Data on Cd2GaAgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1698665
The Materials Project. 2020. "Materials Data on Cd2GaAgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1698665. https://www.osti.gov/servlets/purl/1698665. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698665,
title = {Materials Data on Cd2GaAgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.71 Å) Ag–Se bond lengths. 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 three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.75 Å) Cd–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SeCd3Ag tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form corner-sharing SeCdGaAg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SeCdGa2Ag tetrahedra.},
doi = {10.17188/1698665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}