Materials Data on Sr4Re2NiO12 by Materials Project
Sr4Re2NiO12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven SrO12 cuboctahedra, a faceface with one NiO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sr–O bond distances ranging from 2.68–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with seven SrO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent NiO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.85 Å) and three longer (1.95 Å) Re–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Re7+, 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:
- 1206138
- Report Number(s):
- mp-32309
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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