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

Abstract

NaCr(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.93–2.97 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NaS6 octahedra and edges with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom.

Publication Date:
Other Number(s):
mp-1210128
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; NaCr(PS3)2; Cr-Na-P-S
OSTI Identifier:
1679132
DOI:
https://doi.org/10.17188/1679132

Citation Formats

The Materials Project. Materials Data on NaCr(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679132.
The Materials Project. Materials Data on NaCr(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679132
The Materials Project. 2020. "Materials Data on NaCr(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679132. https://www.osti.gov/servlets/purl/1679132. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1679132,
title = {Materials Data on NaCr(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCr(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.93–2.97 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NaS6 octahedra and edges with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom.},
doi = {10.17188/1679132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}