Materials Data on Y2Ni2O7 by Materials Project
Y2Ni2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent NiO6 octahedra. There are two shorter (2.14 Å) and six longer (2.43 Å) Y–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ni–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent 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:
- 1319599
- Report Number(s):
- mvc-15985
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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