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Title: Materials Data on K3Sm(AsS4)2 by Materials Project

Abstract

K3Sm(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.61 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.86 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.12 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry tomore » three K1+, one Sm3+, and one As5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Sm3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Sm3+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-560964
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; K3Sm(AsS4)2; As-K-S-Sm
OSTI Identifier:
1271748
DOI:
https://doi.org/10.17188/1271748

Citation Formats

The Materials Project. Materials Data on K3Sm(AsS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271748.
The Materials Project. Materials Data on K3Sm(AsS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271748
The Materials Project. 2020. "Materials Data on K3Sm(AsS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271748. https://www.osti.gov/servlets/purl/1271748. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1271748,
title = {Materials Data on K3Sm(AsS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Sm(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.61 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.86 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.12 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sm3+, and one As5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Sm3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Sm3+, and one As5+ atom.},
doi = {10.17188/1271748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}