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Title: Materials Data on Zr3S4 by Materials Project

Abstract

Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.63 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1103820
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; Zr3S4; S-Zr
OSTI Identifier:
1714547
DOI:
https://doi.org/10.17188/1714547

Citation Formats

The Materials Project. Materials Data on Zr3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714547.
The Materials Project. Materials Data on Zr3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1714547
The Materials Project. 2020. "Materials Data on Zr3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1714547. https://www.osti.gov/servlets/purl/1714547. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1714547,
title = {Materials Data on Zr3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.63 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.},
doi = {10.17188/1714547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}