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Title: Materials Data on KMn16O32 by Materials Project

Abstract

KMn16O32 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) K–O bond lengths. There are twelve inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the ninth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the tenth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eleventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms.« less

Publication Date:
Other Number(s):
mp-1080221
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; K-Mn-O; KMn16O32; crystal structure
OSTI Identifier:
1745138
DOI:
https://doi.org/10.17188/1745138

Citation Formats

Materials Data on KMn16O32 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745138.
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Materials Data on KMn16O32 by Materials Project. United States. doi:https://doi.org/10.17188/1745138
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2020. "Materials Data on KMn16O32 by Materials Project". United States. doi:https://doi.org/10.17188/1745138. https://www.osti.gov/servlets/purl/1745138. Pub date:Fri Jun 05 00:00:00 EDT 2020
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@article{osti_1745138,
title = {Materials Data on KMn16O32 by Materials Project},
abstractNote = {KMn16O32 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) K–O bond lengths. There are twelve inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the sixth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the ninth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the tenth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eleventh Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms.},
doi = {10.17188/1745138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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DOI: https://doi.org/10.17188/1745138
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