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Title: Materials Data on Sm(GaSe2)2 by Materials Project

Abstract

Sm(GaSe2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.15 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Sm–Se bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.06 Å) and four longer (3.11 Å) Sm–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.47–2.54 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 trigonal pyramids. There are three shorter (2.54 Å) and one longer (2.56 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sm2+more » and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197056
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; Sm(GaSe2)2; Ga-Se-Sm
OSTI Identifier:
1753770
DOI:
https://doi.org/10.17188/1753770

Citation Formats

The Materials Project. Materials Data on Sm(GaSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753770.
The Materials Project. Materials Data on Sm(GaSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753770
The Materials Project. 2020. "Materials Data on Sm(GaSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753770. https://www.osti.gov/servlets/purl/1753770. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753770,
title = {Materials Data on Sm(GaSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm(GaSe2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.15 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Sm–Se bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.06 Å) and four longer (3.11 Å) Sm–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.47–2.54 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 trigonal pyramids. There are three shorter (2.54 Å) and one longer (2.56 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1753770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}