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Title: Materials Data on Mg(AlS2)2 by Materials Project

Abstract

MgAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with four equivalent AlS6 octahedra, corners with four equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mg–S bond distances ranging from 2.60–2.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS6 octahedra, corners with four equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with two equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are three shorter (2.25 Å) and one longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent AlS4 tetrahedra, edges with two equivalent MgS6 octahedra, edges with two equivalent AlS6 octahedra, and edges with two equivalent AlS4 tetrahedra.more » The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.45 Å) and two longer (2.46 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing SMgAl3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Al3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3872
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(AlS2)2; Al-Mg-S
OSTI Identifier:
1207557
DOI:
10.17188/1207557

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg(AlS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207557.
Persson, Kristin, & Project, Materials. Materials Data on Mg(AlS2)2 by Materials Project. United States. doi:10.17188/1207557.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg(AlS2)2 by Materials Project". United States. doi:10.17188/1207557. https://www.osti.gov/servlets/purl/1207557. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1207557,
title = {Materials Data on Mg(AlS2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with four equivalent AlS6 octahedra, corners with four equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mg–S bond distances ranging from 2.60–2.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS6 octahedra, corners with four equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with two equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are three shorter (2.25 Å) and one longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent AlS4 tetrahedra, edges with two equivalent MgS6 octahedra, edges with two equivalent AlS6 octahedra, and edges with two equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.45 Å) and two longer (2.46 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing SMgAl3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Al3+ atoms.},
doi = {10.17188/1207557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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