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Title: Materials Data on ZnSnSb2 by Materials Project

Abstract

Sb2SnZn is SC16 CuCl, stable at 5GPa-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 trigonal pyramids and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.65–2.77 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.86 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.88 Å. In the sixth Zn2+ site, Zn2+more » is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.97 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six equivalent SnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, and corners with three equivalent SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.91–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–3.06 Å. In the third Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.90–2.96 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–2.97 Å. In the fifth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted SnSb4 trigonal pyramids that share corners with three equivalent ZnSb4 trigonal pyramids and corners with nine SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–3.01 Å. In the sixth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–2.97 Å. There are twelve inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Zn2+ atoms to form SbZn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbZn4 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to four Zn2+ atoms to form corner-sharing SbZn4 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fourth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fifth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the sixth Sb3- site, Sb3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing SbZn3Sn trigonal pyramids. In the seventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted SbSn4 trigonal pyramids that share corners with three equivalent SbSn4 tetrahedra and corners with nine SbZn3Sn trigonal pyramids. In the eighth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 tetrahedra. In the ninth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the tenth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the eleventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form SbSn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbSn4 trigonal pyramids. In the twelfth Sb3- site, Sb3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form distorted SbZnSn3 tetrahedra that share corners with six equivalent SbZnSn3 tetrahedra and corners with six SbZn4 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-676663
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; ZnSnSb2; Sb-Sn-Zn
OSTI Identifier:
1283129
DOI:
https://doi.org/10.17188/1283129

Citation Formats

The Materials Project. Materials Data on ZnSnSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283129.
The Materials Project. Materials Data on ZnSnSb2 by Materials Project. United States. doi:https://doi.org/10.17188/1283129
The Materials Project. 2020. "Materials Data on ZnSnSb2 by Materials Project". United States. doi:https://doi.org/10.17188/1283129. https://www.osti.gov/servlets/purl/1283129. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283129,
title = {Materials Data on ZnSnSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2SnZn is SC16 CuCl, stable at 5GPa-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 trigonal pyramids and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.65–2.77 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.86 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.88 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.97 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six equivalent SnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, and corners with three equivalent SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.91–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–3.06 Å. In the third Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.90–2.96 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–2.97 Å. In the fifth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted SnSb4 trigonal pyramids that share corners with three equivalent ZnSb4 trigonal pyramids and corners with nine SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–3.01 Å. In the sixth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–2.97 Å. There are twelve inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Zn2+ atoms to form SbZn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbZn4 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to four Zn2+ atoms to form corner-sharing SbZn4 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fourth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fifth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the sixth Sb3- site, Sb3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing SbZn3Sn trigonal pyramids. In the seventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted SbSn4 trigonal pyramids that share corners with three equivalent SbSn4 tetrahedra and corners with nine SbZn3Sn trigonal pyramids. In the eighth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 tetrahedra. In the ninth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the tenth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the eleventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form SbSn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbSn4 trigonal pyramids. In the twelfth Sb3- site, Sb3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form distorted SbZnSn3 tetrahedra that share corners with six equivalent SbZnSn3 tetrahedra and corners with six SbZn4 trigonal pyramids.},
doi = {10.17188/1283129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}