Materials Data on Zr3NiO by Materials Project
Zr3NiO1.0 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.67 Å. Both Zr–O bond lengths are 2.32 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Ni and two equivalent O atoms. There are two shorter (2.66 Å) and one longer (3.04 Å) Zr–Ni bond lengths. Both Zr–O bond lengths are 2.29 Å. Ni is bonded in a 6-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.
- 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:
- 1193664
- Report Number(s):
- mp-18927
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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