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

Title: Materials Data on Cd2GaAgSe4 by Materials Project

Abstract

Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Pm 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 two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.59–2.68 Å. 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 four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ga–Se bond distancesmore » ranging from 2.43–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form corner-sharing SeCd2Ga2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra.« less

Publication Date:
Other Number(s):
mp-1226958
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; Cd2GaAgSe4; Ag-Cd-Ga-Se
OSTI Identifier:
1715093
DOI:
https://doi.org/10.17188/1715093

Citation Formats

The Materials Project. Materials Data on Cd2GaAgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715093.
The Materials Project. Materials Data on Cd2GaAgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1715093
The Materials Project. 2020. "Materials Data on Cd2GaAgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1715093. https://www.osti.gov/servlets/purl/1715093. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715093,
title = {Materials Data on Cd2GaAgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd2AgGaSe4 is Stannite-like structured and crystallizes in the monoclinic Pm 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 two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.59–2.68 Å. 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 four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.59–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form corner-sharing SeCd2Ga2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaAg tetrahedra.},
doi = {10.17188/1715093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}