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Title: Materials Data on CuAgGeSe3 by Materials Project

Abstract

CuAgGeSe3 is Stannite-like structured and crystallizes in the monoclinic Cc 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 five equivalent CuSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.70 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Cu1+, and one Ge4+ atom to form corner-sharing SeCuAg2Ge tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCu2AgGe tetrahedra.more » In the third Se2- site, Se2- is bonded to one Ag1+, one Cu1+, and two equivalent Ge4+ atoms to form corner-sharing SeCuAgGe2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1213114
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; CuAgGeSe3; Ag-Cu-Ge-Se
OSTI Identifier:
1746923
DOI:
https://doi.org/10.17188/1746923

Citation Formats

The Materials Project. Materials Data on CuAgGeSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746923.
The Materials Project. Materials Data on CuAgGeSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1746923
The Materials Project. 2020. "Materials Data on CuAgGeSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1746923. https://www.osti.gov/servlets/purl/1746923. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746923,
title = {Materials Data on CuAgGeSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAgGeSe3 is Stannite-like structured and crystallizes in the monoclinic Cc 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 five equivalent CuSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.70 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Cu1+, and one Ge4+ atom to form corner-sharing SeCuAg2Ge tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCu2AgGe tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, one Cu1+, and two equivalent Ge4+ atoms to form corner-sharing SeCuAgGe2 tetrahedra.},
doi = {10.17188/1746923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}