Materials Data on Zr2NiP2 by Materials Project

Dataset · Sat May 02 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711315· OSTI ID:1711315

The Materials Project

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1711315
• Report Number(s): mp-1079999
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr2NiP2
Ni-P-Zr