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Title: Materials Data on NiP3W2 by Materials Project

Abstract

W2NiP3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form distorted WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of W–P bond distances ranging from 2.45–2.54 Å. In the second W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–P bond distances ranging from 2.44–2.53 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with fourmore » equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.25 Å) and two longer (2.57 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are two shorter (2.33 Å) and four longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four W+3.50+ and two equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to five W+3.50+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to three W+3.50+ and three Ni2+ atoms.« less

Publication Date:
Other Number(s):
mp-29618
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; NiP3W2; Ni-P-W
OSTI Identifier:
1204063
DOI:
https://doi.org/10.17188/1204063

Citation Formats

The Materials Project. Materials Data on NiP3W2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204063.
The Materials Project. Materials Data on NiP3W2 by Materials Project. United States. doi:https://doi.org/10.17188/1204063
The Materials Project. 2020. "Materials Data on NiP3W2 by Materials Project". United States. doi:https://doi.org/10.17188/1204063. https://www.osti.gov/servlets/purl/1204063. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204063,
title = {Materials Data on NiP3W2 by Materials Project},
author = {The Materials Project},
abstractNote = {W2NiP3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form distorted WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of W–P bond distances ranging from 2.45–2.54 Å. In the second W+3.50+ site, W+3.50+ is bonded to six P3- atoms to form WP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, a faceface with one WP6 octahedra, and a faceface with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–P bond distances ranging from 2.44–2.53 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are four shorter (2.25 Å) and two longer (2.57 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to six P3- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent WP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent WP6 octahedra, and faces with two equivalent WP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are two shorter (2.33 Å) and four longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four W+3.50+ and two equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to five W+3.50+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to three W+3.50+ and three Ni2+ atoms.},
doi = {10.17188/1204063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}