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Title: Materials Data on Zr2(V2Sb3)3 by Materials Project

Abstract

Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the secondmore » Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two Zr3+ and five V+3.50+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent V+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-29785
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; Zr2(V2Sb3)3; Sb-V-Zr
OSTI Identifier:
1204243
DOI:
https://doi.org/10.17188/1204243

Citation Formats

The Materials Project. Materials Data on Zr2(V2Sb3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204243.
The Materials Project. Materials Data on Zr2(V2Sb3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1204243
The Materials Project. 2020. "Materials Data on Zr2(V2Sb3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1204243. https://www.osti.gov/servlets/purl/1204243. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1204243,
title = {Materials Data on Zr2(V2Sb3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two Zr3+ and five V+3.50+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent V+3.50+ atoms.},
doi = {10.17188/1204243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}