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Title: Materials Data on Y2MgS4 by Materials Project

Abstract

MgY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent YS6 pentagonal pyramids and a faceface with one YS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.23 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent YS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Y–S bond distances ranging from 2.59–2.89 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Y3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1232387
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; Y2MgS4; Mg-S-Y
OSTI Identifier:
1705946
DOI:
https://doi.org/10.17188/1705946

Citation Formats

The Materials Project. Materials Data on Y2MgS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705946.
The Materials Project. Materials Data on Y2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1705946
The Materials Project. 2019. "Materials Data on Y2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1705946. https://www.osti.gov/servlets/purl/1705946. Pub date:Wed Feb 06 00:00:00 EST 2019
@article{osti_1705946,
title = {Materials Data on Y2MgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent YS6 pentagonal pyramids and a faceface with one YS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.23 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent YS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Y–S bond distances ranging from 2.59–2.89 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms.},
doi = {10.17188/1705946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {2}
}