Materials Data on NiO2 by Materials Project
NiO2 is Rutile-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ 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:
- 1318420
- Report Number(s):
- mvc-12050
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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