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

Abstract

ZnIn2S4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet 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 (2.32 Å) and one longer (2.67 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first 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. In the second 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometrymore » to three equivalent Zn2+ 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 to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22253
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:
1197464
DOI:
10.17188/1197464

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn(InS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197464.
Persson, Kristin, & Project, Materials. Materials Data on Zn(InS2)2 by Materials Project. United States. doi:10.17188/1197464.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn(InS2)2 by Materials Project". United States. doi:10.17188/1197464. https://www.osti.gov/servlets/purl/1197464. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1197464,
title = {Materials Data on Zn(InS2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZnIn2S4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet 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 (2.32 Å) and one longer (2.67 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first 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. In the second 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ 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 to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms.},
doi = {10.17188/1197464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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