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Title: Materials Data on NiP3 by Materials Project

Abstract

NiP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent P+0.33- atoms to form NiP6 octahedra that share corners with six equivalent NiP6 octahedra and corners with twelve equivalent PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–P bond lengths are 2.28 Å. P+0.33- is bonded to two equivalent Ni1+ and two equivalent P+0.33- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent NiP6 octahedra, corners with ten equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths.

Publication Date:
Other Number(s):
mp-2301
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; NiP3; Ni-P
OSTI Identifier:
1199162
DOI:
10.17188/1199162

Citation Formats

The Materials Project. Materials Data on NiP3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199162.
The Materials Project. Materials Data on NiP3 by Materials Project. United States. doi:10.17188/1199162.
The Materials Project. 2020. "Materials Data on NiP3 by Materials Project". United States. doi:10.17188/1199162. https://www.osti.gov/servlets/purl/1199162. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1199162,
title = {Materials Data on NiP3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent P+0.33- atoms to form NiP6 octahedra that share corners with six equivalent NiP6 octahedra and corners with twelve equivalent PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–P bond lengths are 2.28 Å. P+0.33- is bonded to two equivalent Ni1+ and two equivalent P+0.33- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent NiP6 octahedra, corners with ten equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths.},
doi = {10.17188/1199162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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