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Title: Materials Data on Zr5(VSb3)6 by Materials Project

Abstract

Zr5(VSb3)6 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.92–3.14 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.21 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are four shorter (2.89 Å) and four longer (3.00 Å) Zr–Sb bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.66–3.00 Å. In the second V5+ site, V5+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.77–3.15 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.72–3.04 Å. There are five inequivalent Sb+2.67- sites.more » In the first Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Zr+3.60+ and three V5+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Zr+3.60+ and one V5+ atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to one Zr+3.60+ and three V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Zr+3.60+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to two Zr+3.60+ and three V5+ atoms.« less

Publication Date:
Other Number(s):
mp-1207548
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; Zr5(VSb3)6; Sb-V-Zr
OSTI Identifier:
1752635
DOI:
https://doi.org/10.17188/1752635

Citation Formats

The Materials Project. Materials Data on Zr5(VSb3)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1752635.
The Materials Project. Materials Data on Zr5(VSb3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1752635
The Materials Project. 2019. "Materials Data on Zr5(VSb3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1752635. https://www.osti.gov/servlets/purl/1752635. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1752635,
title = {Materials Data on Zr5(VSb3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5(VSb3)6 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.92–3.14 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.21 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are four shorter (2.89 Å) and four longer (3.00 Å) Zr–Sb bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.66–3.00 Å. In the second V5+ site, V5+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.77–3.15 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of V–Sb bond distances ranging from 2.72–3.04 Å. There are five inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Zr+3.60+ and three V5+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Zr+3.60+ and one V5+ atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to one Zr+3.60+ and three V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Zr+3.60+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to two Zr+3.60+ and three V5+ atoms.},
doi = {10.17188/1752635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}