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Title: Materials Data on Mn5Cr3O16 by Materials Project

Abstract

Cr3Mn5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.22 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.75–2.20 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.22 Å. In the fourth Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.22 Å. In the fifth Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedramore » that share edges with two CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.73–2.22 Å. In the sixth Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.23 Å. There are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two MnO6 octahedra and edges with four CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.72–2.22 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.22 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.19 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.22 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.19 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.19 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.18 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.18 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.67+ and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.67+ and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.67+ and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.67+ and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.67+ and one Mn3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-771053
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; Mn5Cr3O16; Cr-Mn-O
OSTI Identifier:
1300259
DOI:
10.17188/1300259

Citation Formats

The Materials Project. Materials Data on Mn5Cr3O16 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1300259.
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The Materials Project. Materials Data on Mn5Cr3O16 by Materials Project. United States. doi:10.17188/1300259.
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The Materials Project. 2014. "Materials Data on Mn5Cr3O16 by Materials Project". United States. doi:10.17188/1300259. https://www.osti.gov/servlets/purl/1300259. Pub date:Tue Feb 18 00:00:00 EST 2014
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@article{osti_1300259,
title = {Materials Data on Mn5Cr3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3Mn5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.22 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.75–2.20 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.22 Å. In the fourth Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.22 Å. In the fifth Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share edges with two CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.73–2.22 Å. In the sixth Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.74–2.23 Å. There are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two MnO6 octahedra and edges with four CrO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.72–2.22 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.22 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.19 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.22 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.19 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.19 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.18 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three CrO6 octahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.18 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.67+ and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.67+ and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.67+ and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.67+ and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.67+ and one Mn3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.67+ and two Mn3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.67+ and two Mn3+ atoms.},
doi = {10.17188/1300259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}
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DOI: 10.17188/1300259
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