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Title: Materials Data on Sm2Ga5Au3 by Materials Project

Abstract

Sm2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.25 Å) and two longer (3.47 Å) Sm–Au bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.37–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Sm, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.45 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Sm, four equivalent Au, and four equivalent Ga atoms to form AuSm4Ga4Au4 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra. All Au–Ga bond lengths are 3.07 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with eight equivalent AuSm4Ga4Au4 cuboctahedra,more » corners with eight GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Au8 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent AuSm4Ga4Au4 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Sm, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Sm and eight Au atoms to form distorted GaSm4Au8 cuboctahedra that share corners with sixteen GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1219199
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; Sm2Ga5Au3; Au-Ga-Sm
OSTI Identifier:
1682776
DOI:
https://doi.org/10.17188/1682776

Citation Formats

The Materials Project. Materials Data on Sm2Ga5Au3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682776.
The Materials Project. Materials Data on Sm2Ga5Au3 by Materials Project. United States. doi:https://doi.org/10.17188/1682776
The Materials Project. 2020. "Materials Data on Sm2Ga5Au3 by Materials Project". United States. doi:https://doi.org/10.17188/1682776. https://www.osti.gov/servlets/purl/1682776. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1682776,
title = {Materials Data on Sm2Ga5Au3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.25 Å) and two longer (3.47 Å) Sm–Au bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.37–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Sm, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.45 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Sm, four equivalent Au, and four equivalent Ga atoms to form AuSm4Ga4Au4 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra. All Au–Ga bond lengths are 3.07 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with eight equivalent AuSm4Ga4Au4 cuboctahedra, corners with eight GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Au8 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent AuSm4Ga4Au4 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Sm, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Sm and eight Au atoms to form distorted GaSm4Au8 cuboctahedra that share corners with sixteen GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra.},
doi = {10.17188/1682776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}