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Title: Materials Data on ZrU3Sb5 by Materials Project

Abstract

U3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.15–3.28 Å. Zr4+ is bonded to six equivalent Sb3- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.95 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbZr2U5 pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-12889
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; ZrU3Sb5; Sb-U-Zr
OSTI Identifier:
1189246
DOI:
https://doi.org/10.17188/1189246

Citation Formats

The Materials Project. Materials Data on ZrU3Sb5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189246.
The Materials Project. Materials Data on ZrU3Sb5 by Materials Project. United States. doi:https://doi.org/10.17188/1189246
The Materials Project. 2020. "Materials Data on ZrU3Sb5 by Materials Project". United States. doi:https://doi.org/10.17188/1189246. https://www.osti.gov/servlets/purl/1189246. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189246,
title = {Materials Data on ZrU3Sb5 by Materials Project},
author = {The Materials Project},
abstractNote = {U3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.67+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.15–3.28 Å. Zr4+ is bonded to six equivalent Sb3- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.95 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.67+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+3.67+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbZr2U5 pentagonal bipyramids.},
doi = {10.17188/1189246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}