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Title: Materials Data on ZrP2S7 by Materials Project

Abstract

ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-31014
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; ZrP2S7; P-S-Zr
OSTI Identifier:
1205346
DOI:
https://doi.org/10.17188/1205346

Citation Formats

The Materials Project. Materials Data on ZrP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205346.
The Materials Project. Materials Data on ZrP2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1205346
The Materials Project. 2020. "Materials Data on ZrP2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1205346. https://www.osti.gov/servlets/purl/1205346. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205346,
title = {Materials Data on ZrP2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1205346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}