Materials Data on Zn(NiO2)2 by Materials Project
Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ 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:
- 1318619
- Report Number(s):
- mvc-12658
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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