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Title: Materials Data on Zr5Sb3C by Materials Project

Abstract

Zr5CSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zr–Sb bond lengths are 2.96 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent Sb3- atoms. Both Zr–C bond lengths are 2.37 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.33 Å. C4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing CZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.

Publication Date:
Other Number(s):
mp-1105738
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; Zr5Sb3C; C-Sb-Zr
OSTI Identifier:
1706962
DOI:
https://doi.org/10.17188/1706962

Citation Formats

The Materials Project. Materials Data on Zr5Sb3C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706962.
The Materials Project. Materials Data on Zr5Sb3C by Materials Project. United States. doi:https://doi.org/10.17188/1706962
The Materials Project. 2020. "Materials Data on Zr5Sb3C by Materials Project". United States. doi:https://doi.org/10.17188/1706962. https://www.osti.gov/servlets/purl/1706962. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1706962,
title = {Materials Data on Zr5Sb3C by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5CSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zr–Sb bond lengths are 2.96 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent Sb3- atoms. Both Zr–C bond lengths are 2.37 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.33 Å. C4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing CZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.},
doi = {10.17188/1706962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}