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Title: Materials Data on Mg3MnO4 by Materials Project

Abstract

Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mg–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are five inequivalentmore » O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six equivalent OMg5Mn octahedra and edges with twelve OMg4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.16 Å. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. Both O–Mn bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.17 Å. Both O–Mn bond lengths are 2.17 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1222140
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; Mg3MnO4; Mg-Mn-O
OSTI Identifier:
1711130
DOI:
https://doi.org/10.17188/1711130

Citation Formats

The Materials Project. Materials Data on Mg3MnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711130.
The Materials Project. Materials Data on Mg3MnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1711130
The Materials Project. 2020. "Materials Data on Mg3MnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1711130. https://www.osti.gov/servlets/purl/1711130. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711130,
title = {Materials Data on Mg3MnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mg–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six equivalent OMg5Mn octahedra and edges with twelve OMg4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.16 Å. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. Both O–Mn bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.17 Å. Both O–Mn bond lengths are 2.17 Å.},
doi = {10.17188/1711130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}