Materials Data on Mn3NiO4 by Materials Project
Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Mn–O bond lengths are 2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Ni2+ atom to form a mixture of corner and edge-sharing OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mn2+ and two equivalent Ni2+ atoms to form OMn4Ni2 octahedra that share corners with six equivalent OMn4Ni2 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1304351
- Report Number(s):
- mp-776651
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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