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Title: Materials Data on Mn2NiO4 by Materials Project

Abstract

NiMn2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bondedmore » to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.03 Å. In the second Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the seventh O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1180531
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn2NiO4; Mn-Ni-O
OSTI Identifier:
1740938
DOI:
https://doi.org/10.17188/1740938

Citation Formats

The Materials Project. Materials Data on Mn2NiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740938.
The Materials Project. Materials Data on Mn2NiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1740938
The Materials Project. 2020. "Materials Data on Mn2NiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1740938. https://www.osti.gov/servlets/purl/1740938. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1740938,
title = {Materials Data on Mn2NiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiMn2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.03 Å. In the second Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the seventh O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.},
doi = {10.17188/1740938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}