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Title: Materials Data on Cs4Mn(AsS4)2 by Materials Project

Abstract

Cs4Mn(AsS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.58–2.92 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are amore » spread of As–S bond distances ranging from 2.17–2.20 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.18–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1192853
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; Cs4Mn(AsS4)2; As-Cs-Mn-S
OSTI Identifier:
1662274
DOI:
https://doi.org/10.17188/1662274

Citation Formats

The Materials Project. Materials Data on Cs4Mn(AsS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662274.
The Materials Project. Materials Data on Cs4Mn(AsS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662274
The Materials Project. 2020. "Materials Data on Cs4Mn(AsS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662274. https://www.osti.gov/servlets/purl/1662274. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662274,
title = {Materials Data on Cs4Mn(AsS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Mn(AsS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.58–2.92 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.17–2.20 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.18–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one As5+ atom.},
doi = {10.17188/1662274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}