Materials Data on NiMoO4 by Materials Project
NiMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Ni2+ 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:
- 1265143
- Report Number(s):
- mp-541511
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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