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

Abstract

MgIn2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven S2- atoms to form distorted MgS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with five InS6 octahedra, edges with two equivalent MgS7 pentagonal bipyramids, and faces with two equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–S bond distances ranging from 2.64–2.97 Å. 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 InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one MgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.59–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with four InS6 octahedra, and edges with four equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–Smore » bond distances ranging from 2.61–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SMg3In2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SMg2In3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SMg2In3 square pyramids that share corners with two equivalent SMg3In2 square pyramids, corners with two equivalent SMg2In3 trigonal bipyramids, edges with five SMg2In3 square pyramids, and edges with three equivalent SMg2In3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1232260
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; Mg(InS2)2; In-Mg-S
OSTI Identifier:
1747076
DOI:
https://doi.org/10.17188/1747076

Citation Formats

The Materials Project. Materials Data on Mg(InS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747076.
The Materials Project. Materials Data on Mg(InS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1747076
The Materials Project. 2020. "Materials Data on Mg(InS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1747076. https://www.osti.gov/servlets/purl/1747076. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747076,
title = {Materials Data on Mg(InS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgIn2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven S2- atoms to form distorted MgS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with five InS6 octahedra, edges with two equivalent MgS7 pentagonal bipyramids, and faces with two equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–S bond distances ranging from 2.64–2.97 Å. 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 InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one MgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.59–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with four InS6 octahedra, and edges with four equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SMg3In2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SMg2In3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SMg2In3 square pyramids that share corners with two equivalent SMg3In2 square pyramids, corners with two equivalent SMg2In3 trigonal bipyramids, edges with five SMg2In3 square pyramids, and edges with three equivalent SMg2In3 trigonal bipyramids.},
doi = {10.17188/1747076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}