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Title: Materials Data on Zr9V4S by Materials Project

Abstract

Zr9V4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to four V and one S atom. There are a spread of Zr–V bond distances ranging from 2.92–3.06 Å. The Zr–S bond length is 2.67 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent V and one S atom. Both Zr–V bond lengths are 2.98 Å. The Zr–S bond length is 3.13 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Zr and six equivalent V atoms to form face-sharing VZr6V6 cuboctahedra. All V–V bond lengths are 2.64 Å. In the second V site, V is bonded to eight Zr and four V atoms to form VZr8V4 cuboctahedra that share corners with four equivalent VZr8V4 cuboctahedra and faces with eight VZr6V6 cuboctahedra. Both V–V bond lengths are 2.70 Å. S is bonded in a 6-coordinate geometry to nine Zr atoms.

Authors:
Publication Date:
Other Number(s):
mp-9483
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr9V4S; S-V-Zr
OSTI Identifier:
1313273
DOI:
https://doi.org/10.17188/1313273

Citation Formats

The Materials Project. Materials Data on Zr9V4S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313273.
The Materials Project. Materials Data on Zr9V4S by Materials Project. United States. doi:https://doi.org/10.17188/1313273
The Materials Project. 2020. "Materials Data on Zr9V4S by Materials Project". United States. doi:https://doi.org/10.17188/1313273. https://www.osti.gov/servlets/purl/1313273. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1313273,
title = {Materials Data on Zr9V4S by Materials Project},
author = {The Materials Project},
abstractNote = {Zr9V4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to four V and one S atom. There are a spread of Zr–V bond distances ranging from 2.92–3.06 Å. The Zr–S bond length is 2.67 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent V and one S atom. Both Zr–V bond lengths are 2.98 Å. The Zr–S bond length is 3.13 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Zr and six equivalent V atoms to form face-sharing VZr6V6 cuboctahedra. All V–V bond lengths are 2.64 Å. In the second V site, V is bonded to eight Zr and four V atoms to form VZr8V4 cuboctahedra that share corners with four equivalent VZr8V4 cuboctahedra and faces with eight VZr6V6 cuboctahedra. Both V–V bond lengths are 2.70 Å. S is bonded in a 6-coordinate geometry to nine Zr atoms.},
doi = {10.17188/1313273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}