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Title: Materials Data on SmAs2Au by Materials Project

Abstract

SmAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.21 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.81 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.82 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In themore » third As3- site, As3- is bonded in a 7-coordinate geometry to four Sm3+ and three equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.59–2.98 Å.« less

Publication Date:
Other Number(s):
mp-1179432
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; SmAs2Au; As-Au-Sm
OSTI Identifier:
1753937
DOI:
https://doi.org/10.17188/1753937

Citation Formats

The Materials Project. Materials Data on SmAs2Au by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1753937.
The Materials Project. Materials Data on SmAs2Au by Materials Project. United States. doi:https://doi.org/10.17188/1753937
The Materials Project. 2019. "Materials Data on SmAs2Au by Materials Project". United States. doi:https://doi.org/10.17188/1753937. https://www.osti.gov/servlets/purl/1753937. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1753937,
title = {Materials Data on SmAs2Au by Materials Project},
author = {The Materials Project},
abstractNote = {SmAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.21 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.81 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.82 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to four Sm3+ and three equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.59–2.98 Å.},
doi = {10.17188/1753937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}