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Title: Materials Data on Ba6CdAg2(SnS4)4 by Materials Project

Abstract

Ba6Ag2CdSn4S16 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.57 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.63 Å) Ag–S bond lengths. Cd2+ is bonded to four equivalent S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. All Cd–S bond lengths are 2.59 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CdS4 trigonal pyramid and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Sn–Smore » bond distances ranging from 2.38–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form corner-sharing SBa3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-532680
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; Ba6CdAg2(SnS4)4; Ag-Ba-Cd-S-Sn
OSTI Identifier:
1263463
DOI:
https://doi.org/10.17188/1263463

Citation Formats

The Materials Project. Materials Data on Ba6CdAg2(SnS4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263463.
The Materials Project. Materials Data on Ba6CdAg2(SnS4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1263463
The Materials Project. 2020. "Materials Data on Ba6CdAg2(SnS4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1263463. https://www.osti.gov/servlets/purl/1263463. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1263463,
title = {Materials Data on Ba6CdAg2(SnS4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Ag2CdSn4S16 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.57 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.63 Å) Ag–S bond lengths. Cd2+ is bonded to four equivalent S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. All Cd–S bond lengths are 2.59 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CdS4 trigonal pyramid and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form corner-sharing SBa3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Sn4+ atom.},
doi = {10.17188/1263463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}