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Title: Materials Data on K3Sn2P5S18 by Materials Project

Abstract

K3Sn2P5S18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.34–3.73 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.63 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SnS6 octahedra. All P–S bond lengths are 2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.16 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedramore » that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.96–2.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one K1+, one Sn4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Sn4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211845
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; K3Sn2P5S18; K-P-S-Sn
OSTI Identifier:
1688148
DOI:
https://doi.org/10.17188/1688148

Citation Formats

The Materials Project. Materials Data on K3Sn2P5S18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688148.
The Materials Project. Materials Data on K3Sn2P5S18 by Materials Project. United States. doi:https://doi.org/10.17188/1688148
The Materials Project. 2020. "Materials Data on K3Sn2P5S18 by Materials Project". United States. doi:https://doi.org/10.17188/1688148. https://www.osti.gov/servlets/purl/1688148. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688148,
title = {Materials Data on K3Sn2P5S18 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Sn2P5S18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.34–3.73 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.63 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SnS6 octahedra. All P–S bond lengths are 2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.16 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one SnS6 octahedra. There are a spread of P–S bond distances ranging from 1.96–2.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one K1+, one Sn4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Sn4+, and one P5+ atom.},
doi = {10.17188/1688148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}