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Title: Materials Data on Cd2InAgS4 by Materials Project

Abstract

AgCd2InS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.52–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of In–Smore » bond distances ranging from 2.46–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SCd3Ag tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one In3+ atom to form corner-sharing SCdInAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SCdIn2Ag tetrahedra.« less

Publication Date:
Other Number(s):
mp-1226962
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; Cd2InAgS4; Ag-Cd-In-S
OSTI Identifier:
1746856
DOI:
https://doi.org/10.17188/1746856

Citation Formats

The Materials Project. Materials Data on Cd2InAgS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746856.
The Materials Project. Materials Data on Cd2InAgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1746856
The Materials Project. 2020. "Materials Data on Cd2InAgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1746856. https://www.osti.gov/servlets/purl/1746856. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746856,
title = {Materials Data on Cd2InAgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCd2InS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.52–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SCd3Ag tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one In3+ atom to form corner-sharing SCdInAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SCdIn2Ag tetrahedra.},
doi = {10.17188/1746856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}