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Title: Materials Data on K5RbZn4Sn5S17 by Materials Project

Abstract

RbK5Zn4Sn5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.96 Å. There are five 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 3.20–3.46 Å. In the second 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 3.22–3.41 Å. In the third 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 3.21–3.49 Å. In the fourth 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 3.23–3.43 Å. In the fifth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.50–3.54 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atomsmore » to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.43–2.46 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the third 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the fourth 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.50 Å. In the fifth 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. There are seventeen inequivalent S2- sites. In the first 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the second 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, two K1+, one Zn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Sn4+ atom. In the seventh 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the ninth 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, three K1+, one Zn2+, and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, two K1+, one Zn2+, and one Sn4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694852
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; K5RbZn4Sn5S17; K-Rb-S-Sn-Zn
OSTI Identifier:
1284689
DOI:
10.17188/1284689

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5RbZn4Sn5S17 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1284689.
Persson, Kristin, & Project, Materials. Materials Data on K5RbZn4Sn5S17 by Materials Project. United States. doi:10.17188/1284689.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on K5RbZn4Sn5S17 by Materials Project". United States. doi:10.17188/1284689. https://www.osti.gov/servlets/purl/1284689. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1284689,
title = {Materials Data on K5RbZn4Sn5S17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbK5Zn4Sn5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.96 Å. There are five 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 3.20–3.46 Å. In the second 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 3.22–3.41 Å. In the third 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 3.21–3.49 Å. In the fourth 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 3.23–3.43 Å. In the fifth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.50–3.54 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.43–2.46 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the third 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. In the fourth 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.50 Å. In the fifth 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 ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.49 Å. There are seventeen inequivalent S2- sites. In the first 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the second 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, two K1+, one Zn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Sn4+ atom. In the seventh 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the ninth 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 two SK3ZnSn trigonal bipyramids, and edges with two SK3ZnSn trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, three K1+, one Zn2+, and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Sn4+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, two K1+, one Zn2+, and one Sn4+ atom.},
doi = {10.17188/1284689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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