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Title: Materials Data on Tm2MgSe4 by Materials Project

Abstract

MgTm2Se4 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 TmSe6 octahedra and a faceface with one TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Mg–Se bond distances ranging from 2.46–2.64 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.75–3.27 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form distorted TmSe6 octahedra that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent TmSe6 octahedra, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Tm–Se bond distances ranging from 2.67–2.93 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 Tm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangularmore » see-saw-like geometry to one Mg2+ and three Tm3+ atoms.« less

Publication Date:
Other Number(s):
mp-1232135
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; Tm2MgSe4; Mg-Se-Tm
OSTI Identifier:
1685646
DOI:
https://doi.org/10.17188/1685646

Citation Formats

The Materials Project. Materials Data on Tm2MgSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685646.
The Materials Project. Materials Data on Tm2MgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1685646
The Materials Project. 2019. "Materials Data on Tm2MgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1685646. https://www.osti.gov/servlets/purl/1685646. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1685646,
title = {Materials Data on Tm2MgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTm2Se4 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 TmSe6 octahedra and a faceface with one TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Mg–Se bond distances ranging from 2.46–2.64 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.75–3.27 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form distorted TmSe6 octahedra that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent TmSe6 octahedra, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Tm–Se bond distances ranging from 2.67–2.93 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 Tm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms.},
doi = {10.17188/1685646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}