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Title: Materials Data on MgAu2(SO4)4 by Materials Project

Abstract

MgAu2(SO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Mg–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bentmore » 120 degrees geometry to one Au3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1194889
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; MgAu2(SO4)4; Au-Mg-O-S
OSTI Identifier:
1751136
DOI:
https://doi.org/10.17188/1751136

Citation Formats

The Materials Project. Materials Data on MgAu2(SO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751136.
The Materials Project. Materials Data on MgAu2(SO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1751136
The Materials Project. 2020. "Materials Data on MgAu2(SO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1751136. https://www.osti.gov/servlets/purl/1751136. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751136,
title = {Materials Data on MgAu2(SO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAu2(SO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Mg–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom.},
doi = {10.17188/1751136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}