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Title: Materials Data on NiPS by Materials Project

Abstract

NiPS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form NiP3S3 octahedra that share corners with twelve equivalent NiP3S3 octahedra, corners with three equivalent PNi3S tetrahedra, and corners with three equivalent SNi3P tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Ni–P bond lengths are 2.29 Å. All Ni–S bond lengths are 2.35 Å. P1- is bonded to three equivalent Ni3+ and one S2- atom to form PNi3S tetrahedra that share corners with three equivalent NiP3S3 octahedra, corners with six equivalent PNi3S tetrahedra, and corners with nine equivalent SNi3P tetrahedra. The corner-sharing octahedral tilt angles are 77°. The P–S bond length is 2.15 Å. S2- is bonded to three equivalent Ni3+ and one P1- atom to form SNi3P tetrahedra that share corners with three equivalent NiP3S3 octahedra, corners with six equivalent SNi3P tetrahedra, and corners with nine equivalent PNi3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

Publication Date:
Other Number(s):
mp-505820
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; NiPS; Ni-P-S
OSTI Identifier:
1262776
DOI:
https://doi.org/10.17188/1262776

Citation Formats

The Materials Project. Materials Data on NiPS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262776.
The Materials Project. Materials Data on NiPS by Materials Project. United States. doi:https://doi.org/10.17188/1262776
The Materials Project. 2020. "Materials Data on NiPS by Materials Project". United States. doi:https://doi.org/10.17188/1262776. https://www.osti.gov/servlets/purl/1262776. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1262776,
title = {Materials Data on NiPS by Materials Project},
author = {The Materials Project},
abstractNote = {NiPS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form NiP3S3 octahedra that share corners with twelve equivalent NiP3S3 octahedra, corners with three equivalent PNi3S tetrahedra, and corners with three equivalent SNi3P tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Ni–P bond lengths are 2.29 Å. All Ni–S bond lengths are 2.35 Å. P1- is bonded to three equivalent Ni3+ and one S2- atom to form PNi3S tetrahedra that share corners with three equivalent NiP3S3 octahedra, corners with six equivalent PNi3S tetrahedra, and corners with nine equivalent SNi3P tetrahedra. The corner-sharing octahedral tilt angles are 77°. The P–S bond length is 2.15 Å. S2- is bonded to three equivalent Ni3+ and one P1- atom to form SNi3P tetrahedra that share corners with three equivalent NiP3S3 octahedra, corners with six equivalent SNi3P tetrahedra, and corners with nine equivalent PNi3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.},
doi = {10.17188/1262776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}