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Title: Materials Data on Zr9Mo4S by Materials Project

Abstract

Zr9Mo4S 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 T-shaped geometry to two equivalent Mo and one S atom. Both Zr–Mo bond lengths are 2.96 Å. The Zr–S bond length is 3.11 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Zr–Mo bond distances ranging from 2.92–3.14 Å. The Zr–S bond length is 2.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.

Authors:
Publication Date:
Other Number(s):
mp-1207420
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; Zr9Mo4S; Mo-S-Zr
OSTI Identifier:
1678594
DOI:
https://doi.org/10.17188/1678594

Citation Formats

The Materials Project. Materials Data on Zr9Mo4S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678594.
The Materials Project. Materials Data on Zr9Mo4S by Materials Project. United States. doi:https://doi.org/10.17188/1678594
The Materials Project. 2020. "Materials Data on Zr9Mo4S by Materials Project". United States. doi:https://doi.org/10.17188/1678594. https://www.osti.gov/servlets/purl/1678594. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1678594,
title = {Materials Data on Zr9Mo4S by Materials Project},
author = {The Materials Project},
abstractNote = {Zr9Mo4S 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 T-shaped geometry to two equivalent Mo and one S atom. Both Zr–Mo bond lengths are 2.96 Å. The Zr–S bond length is 3.11 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Zr–Mo bond distances ranging from 2.92–3.14 Å. The Zr–S bond length is 2.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.},
doi = {10.17188/1678594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}