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Title: Materials Data on GaNi10P3 by Materials Project

Abstract

Ni10GaP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent P atoms. Both Ni–Ni bond lengths are 2.71 Å. Both Ni–P bond lengths are 2.22 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Ni and three equivalent P atoms. The Ni–Ni bond length is 2.26 Å. All Ni–P bond lengths are 2.28 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ni, one Ga, and three P atoms. Both Ni–Ni bond lengths are 2.63 Å. The Ni–Ga bond length is 2.52 Å. There are two shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ni, one Ga, and three equivalent P atoms. All Ni–Ni bond lengths are 2.64 Å. The Ni–Ga bond length is 2.44 Å. All Ni–P bond lengths are 2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, onemore » Ga, and three P atoms. There are two shorter (2.50 Å) and one longer (2.53 Å) Ni–Ni bond lengths. The Ni–Ga bond length is 2.53 Å. There are two shorter (2.26 Å) and one longer (2.30 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a distorted tetrahedral geometry to three equivalent Ni, one Ga, and three equivalent P atoms. The Ni–Ga bond length is 2.35 Å. All Ni–P bond lengths are 2.34 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, one Ga, and two equivalent P atoms. The Ni–Ga bond length is 2.59 Å. Both Ni–P bond lengths are 2.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Ni atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a body-centered cubic geometry to eight Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ni atoms.« less

Publication Date:
Other Number(s):
mp-1212709
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; GaNi10P3; Ga-Ni-P
OSTI Identifier:
1684606
DOI:
https://doi.org/10.17188/1684606

Citation Formats

The Materials Project. Materials Data on GaNi10P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684606.
The Materials Project. Materials Data on GaNi10P3 by Materials Project. United States. doi:https://doi.org/10.17188/1684606
The Materials Project. 2020. "Materials Data on GaNi10P3 by Materials Project". United States. doi:https://doi.org/10.17188/1684606. https://www.osti.gov/servlets/purl/1684606. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684606,
title = {Materials Data on GaNi10P3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni10GaP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent P atoms. Both Ni–Ni bond lengths are 2.71 Å. Both Ni–P bond lengths are 2.22 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Ni and three equivalent P atoms. The Ni–Ni bond length is 2.26 Å. All Ni–P bond lengths are 2.28 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ni, one Ga, and three P atoms. Both Ni–Ni bond lengths are 2.63 Å. The Ni–Ga bond length is 2.52 Å. There are two shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ni, one Ga, and three equivalent P atoms. All Ni–Ni bond lengths are 2.64 Å. The Ni–Ga bond length is 2.44 Å. All Ni–P bond lengths are 2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, one Ga, and three P atoms. There are two shorter (2.50 Å) and one longer (2.53 Å) Ni–Ni bond lengths. The Ni–Ga bond length is 2.53 Å. There are two shorter (2.26 Å) and one longer (2.30 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a distorted tetrahedral geometry to three equivalent Ni, one Ga, and three equivalent P atoms. The Ni–Ga bond length is 2.35 Å. All Ni–P bond lengths are 2.34 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, one Ga, and two equivalent P atoms. The Ni–Ga bond length is 2.59 Å. Both Ni–P bond lengths are 2.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Ni atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a body-centered cubic geometry to eight Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ni atoms.},
doi = {10.17188/1684606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}