Materials Data on Zr9(NiP2)2 by Materials Project
Zr9(NiP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.72 Å. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a T-shaped geometry to one Ni and two equivalent P atoms. The Zr–Ni bond length is 2.70 Å. Both Zr–P bond lengths are 2.85 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.85 Å. All Zr–P bond lengths are 2.75 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Ni atom.
- 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:
- 1262410
- Report Number(s):
- mp-505278
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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