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Title: Materials Data on Mg2Mn3O8 by Materials Project

Abstract

Mg2Mn3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 1.95–2.12 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.90 Å) and two longer (1.98 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonalmore » non-coplanar geometry to one Mg2+ and two equivalent Mn4+ atoms.« less

Publication Date:
Other Number(s):
mp-770173
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; Mg2Mn3O8; Mg-Mn-O
OSTI Identifier:
1299558
DOI:
10.17188/1299558

Citation Formats

The Materials Project. Materials Data on Mg2Mn3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299558.
The Materials Project. Materials Data on Mg2Mn3O8 by Materials Project. United States. doi:10.17188/1299558.
The Materials Project. 2020. "Materials Data on Mg2Mn3O8 by Materials Project". United States. doi:10.17188/1299558. https://www.osti.gov/servlets/purl/1299558. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299558,
title = {Materials Data on Mg2Mn3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Mn3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 1.95–2.12 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.90 Å) and two longer (1.98 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mn4+ atoms.},
doi = {10.17188/1299558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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