Materials Data on ZnNi2O5 by Materials Project
Ni2ZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.14–2.52 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ 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:
- 1321250
- Report Number(s):
- mvc-5086
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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