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Title: Materials Data on Zr(PS3)2 by Materials Project

Abstract

Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one Zr(PS3)2 ribbon oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.62 Å) and four longer (2.89 Å) Zr–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Zr2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zr2+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-8203
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; Zr(PS3)2; P-S-Zr
OSTI Identifier:
1307963
DOI:
https://doi.org/10.17188/1307963

Citation Formats

The Materials Project. Materials Data on Zr(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307963.
The Materials Project. Materials Data on Zr(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307963
The Materials Project. 2020. "Materials Data on Zr(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307963. https://www.osti.gov/servlets/purl/1307963. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1307963,
title = {Materials Data on Zr(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one Zr(PS3)2 ribbon oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.62 Å) and four longer (2.89 Å) Zr–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Zr2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zr2+ and one P5+ atom.},
doi = {10.17188/1307963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}