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Title: Materials Data on Cr4CdAgSe8 by Materials Project

Abstract

Cr4AgCdSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr+3.25+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–Se bond lengths are 2.61 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr+3.25+ and one Ag1+ atom to form distorted SeCr3Ag trigonal pyramids that share corners with nine equivalent SeCr3Cd tetrahedra, corners with three equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3Ag trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Cr+3.25+ and one Cd2+ atom to form distortedmore » SeCr3Cd tetrahedra that share corners with three equivalent SeCr3Cd tetrahedra, corners with nine equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3Cd tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226280
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; Cr4CdAgSe8; Ag-Cd-Cr-Se
OSTI Identifier:
1731819
DOI:
https://doi.org/10.17188/1731819

Citation Formats

The Materials Project. Materials Data on Cr4CdAgSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731819.
The Materials Project. Materials Data on Cr4CdAgSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1731819
The Materials Project. 2020. "Materials Data on Cr4CdAgSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1731819. https://www.osti.gov/servlets/purl/1731819. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731819,
title = {Materials Data on Cr4CdAgSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr4AgCdSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr+3.25+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–Se bond lengths are 2.61 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr+3.25+ and one Ag1+ atom to form distorted SeCr3Ag trigonal pyramids that share corners with nine equivalent SeCr3Cd tetrahedra, corners with three equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3Ag trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Cr+3.25+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three equivalent SeCr3Cd tetrahedra, corners with nine equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3Cd tetrahedra.},
doi = {10.17188/1731819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}