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Title: Materials Data on MgAg2(PS3)2 by Materials Project

Abstract

MgAg2(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with eight equivalent AgS4 trigonal pyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) Mg–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent MgS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ag–S bond distances ranging from 2.51–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Ag1+, and one P4+ atom to form a mixture of distorted corner and edge-sharing SMgAg2P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1222065
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; MgAg2(PS3)2; Ag-Mg-P-S
OSTI Identifier:
1680837
DOI:
https://doi.org/10.17188/1680837

Citation Formats

The Materials Project. Materials Data on MgAg2(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680837.
The Materials Project. Materials Data on MgAg2(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680837
The Materials Project. 2020. "Materials Data on MgAg2(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680837. https://www.osti.gov/servlets/purl/1680837. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1680837,
title = {Materials Data on MgAg2(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAg2(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with eight equivalent AgS4 trigonal pyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) Mg–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent MgS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ag–S bond distances ranging from 2.51–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Ag1+, and one P4+ atom to form a mixture of distorted corner and edge-sharing SMgAg2P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom.},
doi = {10.17188/1680837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}