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

Abstract

MgIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six InS6 octahedra and edges with three InS6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 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 four equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four InS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–S bond distances ranging from 2.59–2.71 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with eight InS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent InS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. There are three inequivalent S2- sites. In the first S2-more » site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three In3+ atoms to form distorted corner-sharing SMgIn3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1232222
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg(InS2)2; In-Mg-S
OSTI Identifier:
1681590
DOI:
https://doi.org/10.17188/1681590

Citation Formats

The Materials Project. Materials Data on Mg(InS2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681590.
The Materials Project. Materials Data on Mg(InS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681590
The Materials Project. 2019. "Materials Data on Mg(InS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681590. https://www.osti.gov/servlets/purl/1681590. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1681590,
title = {Materials Data on Mg(InS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six InS6 octahedra and edges with three InS6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 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 four equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four InS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–S bond distances ranging from 2.59–2.71 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with eight InS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent InS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three In3+ atoms to form distorted corner-sharing SMgIn3 tetrahedra.},
doi = {10.17188/1681590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}