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Title: Materials Data on Zn(InS2)2 by Materials Project

Abstract

ZnIn2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six ZnIn2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.33 Å) and one longer (2.70 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.46 Å) and three longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.59 Å) and three longer (2.75 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometrymore » to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-616900
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; Zn(InS2)2; In-S-Zn
OSTI Identifier:
1277903
DOI:
10.17188/1277903

Citation Formats

The Materials Project. Materials Data on Zn(InS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277903.
The Materials Project. Materials Data on Zn(InS2)2 by Materials Project. United States. doi:10.17188/1277903.
The Materials Project. 2020. "Materials Data on Zn(InS2)2 by Materials Project". United States. doi:10.17188/1277903. https://www.osti.gov/servlets/purl/1277903. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1277903,
title = {Materials Data on Zn(InS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnIn2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six ZnIn2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.33 Å) and one longer (2.70 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.46 Å) and three longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.59 Å) and three longer (2.75 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.},
doi = {10.17188/1277903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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