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Title: Materials Data on Mg(TiS2)4 by Materials Project

Abstract

Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mg–S bond lengths are 2.59 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

Publication Date:
Other Number(s):
mvc-11283
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(TiS2)4; Mg-S-Ti
OSTI Identifier:
1318162
DOI:
10.17188/1318162

Citation Formats

The Materials Project. Materials Data on Mg(TiS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318162.
The Materials Project. Materials Data on Mg(TiS2)4 by Materials Project. United States. doi:10.17188/1318162.
The Materials Project. 2020. "Materials Data on Mg(TiS2)4 by Materials Project". United States. doi:10.17188/1318162. https://www.osti.gov/servlets/purl/1318162. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1318162,
title = {Materials Data on Mg(TiS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mg–S bond lengths are 2.59 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.},
doi = {10.17188/1318162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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