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Title: Materials Data on Zr3NiSb7 by Materials Project

Abstract

Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.42 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.18 Å. In the third Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.16 Å. Ni2+ is bonded to six Sb2- atoms to form distorted edge-sharing NiSb6 octahedra. There are a spread of Ni–Sb bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Zr4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Zr4+ andmore » two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Zr4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Zr4+ and one Ni2+ atom.« less

Publication Date:
Other Number(s):
mp-22174
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; Zr3NiSb7; Ni-Sb-Zr
OSTI Identifier:
1197403
DOI:
10.17188/1197403

Citation Formats

The Materials Project. Materials Data on Zr3NiSb7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197403.
The Materials Project. Materials Data on Zr3NiSb7 by Materials Project. United States. doi:10.17188/1197403.
The Materials Project. 2020. "Materials Data on Zr3NiSb7 by Materials Project". United States. doi:10.17188/1197403. https://www.osti.gov/servlets/purl/1197403. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1197403,
title = {Materials Data on Zr3NiSb7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.42 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.18 Å. In the third Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.16 Å. Ni2+ is bonded to six Sb2- atoms to form distorted edge-sharing NiSb6 octahedra. There are a spread of Ni–Sb bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Zr4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Zr4+ and two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Zr4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Zr4+ and one Ni2+ atom.},
doi = {10.17188/1197403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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