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Title: Materials Data on MgMn2O4 by Materials Project

Abstract

MgMn2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. There are four inequivalent Mn3+ sites. Inmore » the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three MgO6 octahedra, edges with two MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–76°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three MgO6 octahedra, edges with two MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–76°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the third Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with twelve OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with twelve OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1003735
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; MgMn2O4; Mg-Mn-O
OSTI Identifier:
1293760
DOI:
https://doi.org/10.17188/1293760

Citation Formats

The Materials Project. Materials Data on MgMn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293760.
The Materials Project. Materials Data on MgMn2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1293760
The Materials Project. 2020. "Materials Data on MgMn2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1293760. https://www.osti.gov/servlets/purl/1293760. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1293760,
title = {Materials Data on MgMn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgMn2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three MgO6 octahedra, edges with two MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–76°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three MgO6 octahedra, edges with two MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–76°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the third Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with twelve OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with twelve OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids.},
doi = {10.17188/1293760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}