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Title: Materials Data on Pm2MgS4 by Materials Project

Abstract

MgPm2S4 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 PmS6 pentagonal pyramids and a faceface with one PmS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.33–2.43 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pm–S bond distances ranging from 2.78–3.25 Å. In the second Pm3+ site, Pm3+ is bonded to six S2- atoms to form distorted PmS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent PmS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Pm–S bond distances ranging from 2.67–2.98 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 Pm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry tomore » one Mg2+ and three Pm3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1232331
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; Pm2MgS4; Mg-Pm-S
OSTI Identifier:
1708021
DOI:
https://doi.org/10.17188/1708021

Citation Formats

The Materials Project. Materials Data on Pm2MgS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708021.
The Materials Project. Materials Data on Pm2MgS4 by Materials Project. United States. doi:https://doi.org/10.17188/1708021
The Materials Project. 2019. "Materials Data on Pm2MgS4 by Materials Project". United States. doi:https://doi.org/10.17188/1708021. https://www.osti.gov/servlets/purl/1708021. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1708021,
title = {Materials Data on Pm2MgS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgPm2S4 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 PmS6 pentagonal pyramids and a faceface with one PmS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.33–2.43 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pm–S bond distances ranging from 2.78–3.25 Å. In the second Pm3+ site, Pm3+ is bonded to six S2- atoms to form distorted PmS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent PmS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Pm–S bond distances ranging from 2.67–2.98 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 Pm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pm3+ atoms.},
doi = {10.17188/1708021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}