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Title: Materials Data on Pm2MgSe4 by Materials Project

Abstract

MgPm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent PmSe6 pentagonal pyramids and a faceface with one PmSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.61 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pm–Se bond distances ranging from 2.87–3.23 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form distorted PmSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent PmSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Pm–Se bond distances ranging from 2.76–3.05 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Pm3+ atoms.« less

Publication Date:
Other Number(s):
mp-1232291
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; Pm2MgSe4; Mg-Pm-Se
OSTI Identifier:
1667182
DOI:
https://doi.org/10.17188/1667182

Citation Formats

The Materials Project. Materials Data on Pm2MgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667182.
The Materials Project. Materials Data on Pm2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1667182
The Materials Project. 2020. "Materials Data on Pm2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1667182. https://www.osti.gov/servlets/purl/1667182. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1667182,
title = {Materials Data on Pm2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgPm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent PmSe6 pentagonal pyramids and a faceface with one PmSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.61 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pm–Se bond distances ranging from 2.87–3.23 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form distorted PmSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent PmSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Pm–Se bond distances ranging from 2.76–3.05 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pm3+ atoms.},
doi = {10.17188/1667182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}