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Title: Materials Data on Mn3O4 by Materials Project

Abstract

Mn3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.90 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 2.09–2.47 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.60 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with four MnO6 octahedra, and an edgeedge withmore » one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.09–2.40 Å. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.10–2.41 Å. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.08–2.52 Å. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.61 Å. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.08–2.15 Å. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.91 Å. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Mn+2.67+ atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms.« less

Publication Date:
Other Number(s):
mp-638270
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; Mn3O4; Mn-O
OSTI Identifier:
1279776
DOI:
https://doi.org/10.17188/1279776

Citation Formats

The Materials Project. Materials Data on Mn3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279776.
The Materials Project. Materials Data on Mn3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1279776
The Materials Project. 2020. "Materials Data on Mn3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1279776. https://www.osti.gov/servlets/purl/1279776. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1279776,
title = {Materials Data on Mn3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.90 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 2.09–2.47 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.60 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with four MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.09–2.40 Å. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.10–2.41 Å. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.08–2.52 Å. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.61 Å. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.08–2.15 Å. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.91 Å. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Mn+2.67+ atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a square co-planar geometry to four Mn+2.67+ atoms.},
doi = {10.17188/1279776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}