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Title: Materials Data on MgMn2O4 by Materials Project

Abstract

MgMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.15 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, edges with two equivalent MnO5 square pyramids, and a faceface with one MgO5 trigonal bipyramid. Theremore » are a spread of Mn–O bond distances ranging from 1.92–2.38 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO5 square pyramids, corners with three equivalent MgO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent MnO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Mg2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form corner-sharing OMg2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1003641
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:
1292227
DOI:
10.17188/1292227

Citation Formats

Persson, Kristin. Materials Data on MgMn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292227.
Persson, Kristin. Materials Data on MgMn2O4 by Materials Project. United States. doi:10.17188/1292227.
Persson, Kristin. 2020. "Materials Data on MgMn2O4 by Materials Project". United States. doi:10.17188/1292227. https://www.osti.gov/servlets/purl/1292227. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1292227,
title = {Materials Data on MgMn2O4 by Materials Project},
author = {Persson, Kristin},
abstractNote = {MgMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.15 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, edges with two equivalent MnO5 square pyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.38 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO5 square pyramids, corners with three equivalent MgO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent MnO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Mg2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form corner-sharing OMg2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn3+ atoms.},
doi = {10.17188/1292227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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