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Title: Materials Data on Mg2SnS4 by Materials Project

Abstract

Mg2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mg–S bond distances ranging from 2.58–2.68 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mg–S bond distances ranging from 2.60–2.75 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. There are three inequivalent S2- sites. In the first S2-more » site, S2- is bonded to three Mg2+ and one Sn4+ atom to form distorted corner-sharing SMg3Sn tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-1193355
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; Mg2SnS4; Mg-S-Sn
OSTI Identifier:
1699560
DOI:
https://doi.org/10.17188/1699560

Citation Formats

The Materials Project. Materials Data on Mg2SnS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699560.
The Materials Project. Materials Data on Mg2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1699560
The Materials Project. 2019. "Materials Data on Mg2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1699560. https://www.osti.gov/servlets/purl/1699560. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1699560,
title = {Materials Data on Mg2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mg–S bond distances ranging from 2.58–2.68 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mg–S bond distances ranging from 2.60–2.75 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mg2+ and one Sn4+ atom to form distorted corner-sharing SMg3Sn tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom.},
doi = {10.17188/1699560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}