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Title: Materials Data on Mn3NiO4 by Materials Project

Abstract

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 fivemore » 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°.« less

Publication Date:
Other Number(s):
mp-776651
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn3NiO4; Mn-Ni-O
OSTI Identifier:
1304351
DOI:
10.17188/1304351

Citation Formats

The Materials Project. Materials Data on Mn3NiO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1304351.
The Materials Project. Materials Data on Mn3NiO4 by Materials Project. United States. doi:10.17188/1304351.
The Materials Project. 2017. "Materials Data on Mn3NiO4 by Materials Project". United States. doi:10.17188/1304351. https://www.osti.gov/servlets/purl/1304351. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1304351,
title = {Materials Data on Mn3NiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {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°.},
doi = {10.17188/1304351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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