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Title: Materials Data on Zr5Sb4 by Materials Project

Abstract

Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb7 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.13 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb7 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. All Zr–Sb bond lengths are 3.12 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six equivalent Zr+2.40+ atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.

Publication Date:
Other Number(s):
mp-570196
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; Zr5Sb4; Sb-Zr
OSTI Identifier:
1272683
DOI:
10.17188/1272683

Citation Formats

The Materials Project. Materials Data on Zr5Sb4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272683.
The Materials Project. Materials Data on Zr5Sb4 by Materials Project. United States. doi:10.17188/1272683.
The Materials Project. 2020. "Materials Data on Zr5Sb4 by Materials Project". United States. doi:10.17188/1272683. https://www.osti.gov/servlets/purl/1272683. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272683,
title = {Materials Data on Zr5Sb4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb7 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.13 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb7 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. All Zr–Sb bond lengths are 3.12 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six equivalent Zr+2.40+ atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.},
doi = {10.17188/1272683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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