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Title: Materials Data on Mn4Zn3(NiO6)2 by Materials Project

Abstract

Mn4Zn3(NiO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ni–O bondmore » distances ranging from 2.04–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn+3.50+, one Ni2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+3.50+, two equivalent Ni2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two Mn+3.50+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OMn2ZnNi trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1222033
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; Mn4Zn3(NiO6)2; Mn-Ni-O-Zn
OSTI Identifier:
1688861
DOI:
https://doi.org/10.17188/1688861

Citation Formats

The Materials Project. Materials Data on Mn4Zn3(NiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688861.
The Materials Project. Materials Data on Mn4Zn3(NiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1688861
The Materials Project. 2020. "Materials Data on Mn4Zn3(NiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1688861. https://www.osti.gov/servlets/purl/1688861. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1688861,
title = {Materials Data on Mn4Zn3(NiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn4Zn3(NiO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn+3.50+, one Ni2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+3.50+, two equivalent Ni2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two Mn+3.50+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OMn2ZnNi trigonal pyramids.},
doi = {10.17188/1688861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}