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Title: Materials Data on SnP7Au3 by Materials Project

Abstract

Au3SnP7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a trigonal non-coplanar geometry to three P+0.71- atoms. There are a spread of Au–P bond distances ranging from 2.45–2.52 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a distorted trigonal non-coplanar geometry to three P+0.71- atoms. There are one shorter (2.48 Å) and two longer (2.49 Å) Au–P bond lengths. Sn4+ is bonded in a distorted T-shaped geometry to three P+0.71- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Sn–P bond lengths. There are four inequivalent P+0.71- sites. In the first P+0.71- site, P+0.71- is bonded to one Au+0.33+, one Sn4+, and two equivalent P+0.71- atoms to form distorted corner-sharing PSnP2Au tetrahedra. Both P–P bond lengths are 2.22 Å. In the second P+0.71- site, P+0.71- is bonded to one Au+0.33+, one Sn4+, and two P+0.71- atoms to form corner-sharing PSnP2Au tetrahedra. Both P–P bond lengths are 2.21 Å. In the third P+0.71- site, P+0.71- is bonded to two Au+0.33+ and two P+0.71- atoms to form corner-sharing PP2Au2 tetrahedra. The P–P bond length is 2.23 Å. In themore » fourth P+0.71- site, P+0.71- is bonded to one Au+0.33+ and three P+0.71- atoms to form corner-sharing PP3Au tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3245
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; SnP7Au3; Au-P-Sn
OSTI Identifier:
1206228
DOI:
10.17188/1206228

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SnP7Au3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206228.
Persson, Kristin, & Project, Materials. Materials Data on SnP7Au3 by Materials Project. United States. doi:10.17188/1206228.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SnP7Au3 by Materials Project". United States. doi:10.17188/1206228. https://www.osti.gov/servlets/purl/1206228. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1206228,
title = {Materials Data on SnP7Au3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Au3SnP7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a trigonal non-coplanar geometry to three P+0.71- atoms. There are a spread of Au–P bond distances ranging from 2.45–2.52 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a distorted trigonal non-coplanar geometry to three P+0.71- atoms. There are one shorter (2.48 Å) and two longer (2.49 Å) Au–P bond lengths. Sn4+ is bonded in a distorted T-shaped geometry to three P+0.71- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Sn–P bond lengths. There are four inequivalent P+0.71- sites. In the first P+0.71- site, P+0.71- is bonded to one Au+0.33+, one Sn4+, and two equivalent P+0.71- atoms to form distorted corner-sharing PSnP2Au tetrahedra. Both P–P bond lengths are 2.22 Å. In the second P+0.71- site, P+0.71- is bonded to one Au+0.33+, one Sn4+, and two P+0.71- atoms to form corner-sharing PSnP2Au tetrahedra. Both P–P bond lengths are 2.21 Å. In the third P+0.71- site, P+0.71- is bonded to two Au+0.33+ and two P+0.71- atoms to form corner-sharing PP2Au2 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P+0.71- site, P+0.71- is bonded to one Au+0.33+ and three P+0.71- atoms to form corner-sharing PP3Au tetrahedra.},
doi = {10.17188/1206228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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