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Title: Materials Data on K5Zn4Sn5H4S17N by Materials Project

Abstract

K5Zn4Sn5S17NH4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional and consists of two ammonium molecules and one K5Zn4Sn5S17 framework. In the K5Zn4Sn5S17 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.50 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.36 Å) Zn–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent ZnS4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.50 Å) Sn–S bondmore » lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to three K1+, one Zn2+, and one Sn4+ atom to form distorted SK3ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven equivalent SK3ZnSn trigonal bipyramids, and edges with four equivalent SK3ZnSn trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1211906
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; K5Zn4Sn5H4S17N; H-K-N-S-Sn-Zn
OSTI Identifier:
1676839
DOI:
https://doi.org/10.17188/1676839

Citation Formats

The Materials Project. Materials Data on K5Zn4Sn5H4S17N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676839.
The Materials Project. Materials Data on K5Zn4Sn5H4S17N by Materials Project. United States. doi:https://doi.org/10.17188/1676839
The Materials Project. 2020. "Materials Data on K5Zn4Sn5H4S17N by Materials Project". United States. doi:https://doi.org/10.17188/1676839. https://www.osti.gov/servlets/purl/1676839. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676839,
title = {Materials Data on K5Zn4Sn5H4S17N by Materials Project},
author = {The Materials Project},
abstractNote = {K5Zn4Sn5S17NH4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional and consists of two ammonium molecules and one K5Zn4Sn5S17 framework. In the K5Zn4Sn5S17 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.50 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.36 Å) Zn–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent ZnS4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.50 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to three K1+, one Zn2+, and one Sn4+ atom to form distorted SK3ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven equivalent SK3ZnSn trigonal bipyramids, and edges with four equivalent SK3ZnSn trigonal bipyramids.},
doi = {10.17188/1676839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}