Materials Data on NiBiO3 by Materials Project
BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are four shorter (2.07 Å) and two longer (2.13 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ni3+ and two Bi3+ atoms to form distorted corner-sharing ONi2Bi2 trigonal pyramids.
- 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:
- 1200487
- Report Number(s):
- mp-25096
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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