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Title: Materials Data on Zr5Sb3S by Materials Project

Abstract

Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.

Publication Date:
Other Number(s):
mp-1189323
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; Zr5Sb3S; S-Sb-Zr
OSTI Identifier:
1749576
DOI:
https://doi.org/10.17188/1749576

Citation Formats

The Materials Project. Materials Data on Zr5Sb3S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749576.
The Materials Project. Materials Data on Zr5Sb3S by Materials Project. United States. doi:https://doi.org/10.17188/1749576
The Materials Project. 2020. "Materials Data on Zr5Sb3S by Materials Project". United States. doi:https://doi.org/10.17188/1749576. https://www.osti.gov/servlets/purl/1749576. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749576,
title = {Materials Data on Zr5Sb3S by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.},
doi = {10.17188/1749576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}