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Title: Materials Data on MnV4NiO12 by Materials Project

Abstract

V4MnNiO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Ni–Omore » bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom.« less

Publication Date:
Other Number(s):
mp-853162
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; MnV4NiO12; Mn-Ni-O-V
OSTI Identifier:
1309039
DOI:
10.17188/1309039

Citation Formats

The Materials Project. Materials Data on MnV4NiO12 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1309039.
The Materials Project. Materials Data on MnV4NiO12 by Materials Project. United States. doi:10.17188/1309039.
The Materials Project. 2017. "Materials Data on MnV4NiO12 by Materials Project". United States. doi:10.17188/1309039. https://www.osti.gov/servlets/purl/1309039. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1309039,
title = {Materials Data on MnV4NiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {V4MnNiO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom.},
doi = {10.17188/1309039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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