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Title: Materials Data on Li8Mn15CrO32 by Materials Project

Abstract

Li8CrMn15O32 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.27–2.59 Å. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.26–2.63 Å. In the third Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.19–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.19–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.14–2.60 Å. In the sixth Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.14–2.60 Å. In the seventh Li1+ site, Li1+ is bonded inmore » a single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.22–2.65 Å. In the eighth Li1+ site, Li1+ is bonded in a single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.23–2.64 Å. Cr6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.85–2.32 Å. There are fifteen inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.28 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.81–2.35 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.80–2.32 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.18 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.37 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.14 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.35 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.81–2.25 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the thirteenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the fourteenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.10 Å. In the fifteenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cr6+ and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cr6+ and two Mn+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms.« less

Publication Date:
Other Number(s):
mp-770529
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; Li8Mn15CrO32; Cr-Li-Mn-O
OSTI Identifier:
1299846
DOI:
10.17188/1299846

Citation Formats

The Materials Project. Materials Data on Li8Mn15CrO32 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1299846.
The Materials Project. Materials Data on Li8Mn15CrO32 by Materials Project. United States. doi:10.17188/1299846.
The Materials Project. 2019. "Materials Data on Li8Mn15CrO32 by Materials Project". United States. doi:10.17188/1299846. https://www.osti.gov/servlets/purl/1299846. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1299846,
title = {Materials Data on Li8Mn15CrO32 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8CrMn15O32 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.27–2.59 Å. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.26–2.63 Å. In the third Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.19–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.19–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.14–2.60 Å. In the sixth Li1+ site, Li1+ is bonded in a single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.14–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.22–2.65 Å. In the eighth Li1+ site, Li1+ is bonded in a single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.23–2.64 Å. Cr6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.85–2.32 Å. There are fifteen inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.28 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.81–2.35 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.80–2.32 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.18 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.37 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.14 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.35 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.81–2.25 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the thirteenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the fourteenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.10 Å. In the fifteenth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cr6+ and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and three Mn+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Mn+3.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cr6+ and two Mn+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and two Mn+3.33+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms.},
doi = {10.17188/1299846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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