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Title: Materials Data on Mn21O40 by Materials Project

Abstract

Mn21O40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.81+ sites. In the first Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the third Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fifth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that sharemore » corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eighth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the ninth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the tenth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the eleventh Mn+3.81+ site, Mn+3.81+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Mn–O bond lengths are 2.02 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.81+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourteenth O2- site, O2- is bonded to four Mn+3.81+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.81+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms.« less

Publication Date:
Other Number(s):
mp-849596
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; Mn21O40; Mn-O
OSTI Identifier:
1308344
DOI:
https://doi.org/10.17188/1308344

Citation Formats

The Materials Project. Materials Data on Mn21O40 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308344.
The Materials Project. Materials Data on Mn21O40 by Materials Project. United States. doi:https://doi.org/10.17188/1308344
The Materials Project. 2020. "Materials Data on Mn21O40 by Materials Project". United States. doi:https://doi.org/10.17188/1308344. https://www.osti.gov/servlets/purl/1308344. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308344,
title = {Materials Data on Mn21O40 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn21O40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.81+ sites. In the first Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the third Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fifth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eighth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the ninth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the tenth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the eleventh Mn+3.81+ site, Mn+3.81+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Mn–O bond lengths are 2.02 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.81+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourteenth O2- site, O2- is bonded to four Mn+3.81+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.81+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms.},
doi = {10.17188/1308344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}