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Title: Materials Data on Zr2P3S by Materials Project

Abstract

Zr2P3S crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to eight P2- and one S2- atom. There are four shorter (2.70 Å) and four longer (2.77 Å) Zr–P bond lengths. The Zr–S bond length is 2.80 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to five P2- and four equivalent S2- atoms. There are four shorter (2.76 Å) and one longer (2.80 Å) Zr–P bond lengths. All Zr–S bond lengths are 2.70 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent P2- atoms. All P–P bond lengths are 2.55 Å. In the second P2- site, P2- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing PZr5 trigonal bipyramids. S2- is bonded in a 5-coordinate geometry to five Zr4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1215423
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; Zr2P3S; P-S-Zr
OSTI Identifier:
1732970
DOI:
https://doi.org/10.17188/1732970

Citation Formats

The Materials Project. Materials Data on Zr2P3S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732970.
The Materials Project. Materials Data on Zr2P3S by Materials Project. United States. doi:https://doi.org/10.17188/1732970
The Materials Project. 2020. "Materials Data on Zr2P3S by Materials Project". United States. doi:https://doi.org/10.17188/1732970. https://www.osti.gov/servlets/purl/1732970. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1732970,
title = {Materials Data on Zr2P3S by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2P3S crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to eight P2- and one S2- atom. There are four shorter (2.70 Å) and four longer (2.77 Å) Zr–P bond lengths. The Zr–S bond length is 2.80 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to five P2- and four equivalent S2- atoms. There are four shorter (2.76 Å) and one longer (2.80 Å) Zr–P bond lengths. All Zr–S bond lengths are 2.70 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent P2- atoms. All P–P bond lengths are 2.55 Å. In the second P2- site, P2- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing PZr5 trigonal bipyramids. S2- is bonded in a 5-coordinate geometry to five Zr4+ atoms.},
doi = {10.17188/1732970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}