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Title: Materials Data on Mg3(SO6)2 by Materials Project

Abstract

Mg3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 35–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199206
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; Mg3(SO6)2; Mg-O-S
OSTI Identifier:
1708238
DOI:
https://doi.org/10.17188/1708238

Citation Formats

The Materials Project. Materials Data on Mg3(SO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708238.
The Materials Project. Materials Data on Mg3(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708238
The Materials Project. 2020. "Materials Data on Mg3(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708238. https://www.osti.gov/servlets/purl/1708238. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708238,
title = {Materials Data on Mg3(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.},
doi = {10.17188/1708238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}