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Title: Materials Data on Zr2NiP2 by Materials Project

Abstract

Zr2NiP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.61 Å) and three longer (2.86 Å) Zr–P bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.18 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second P3- site, P3- is bonded to six equivalent Zr2+ atoms to form edge-sharing PZr6 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-1079999
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2NiP2; Ni-P-Zr
OSTI Identifier:
1711315
DOI:
https://doi.org/10.17188/1711315

Citation Formats

The Materials Project. Materials Data on Zr2NiP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711315.
The Materials Project. Materials Data on Zr2NiP2 by Materials Project. United States. doi:https://doi.org/10.17188/1711315
The Materials Project. 2020. "Materials Data on Zr2NiP2 by Materials Project". United States. doi:https://doi.org/10.17188/1711315. https://www.osti.gov/servlets/purl/1711315. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711315,
title = {Materials Data on Zr2NiP2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2NiP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.61 Å) and three longer (2.86 Å) Zr–P bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.18 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second P3- site, P3- is bonded to six equivalent Zr2+ atoms to form edge-sharing PZr6 octahedra.},
doi = {10.17188/1711315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}