Materials Data on NiMoO3 by Materials Project
NiMoO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.95–1.97 Å. Ni2+ is bonded to twelve O2- atoms to form distorted NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.77–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms.
- 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:
- 1315498
- Report Number(s):
- mp-977100
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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