Materials Data on Ca3TiNiO6 by Materials Project
Ca3TiNiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ti–O bond lengths are 1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent TiO6 octahedra. All Ni–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Ti4+, 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:
- 1282089
- Report Number(s):
- mp-997184
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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