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Title: Materials Data on La12Mn3(AlSe7)4 by Materials Project

Abstract

La12Mn3(AlSe7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.57 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eightmore » Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.58 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.60 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.99–3.32 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.60–2.81 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.58–2.76 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.64–2.69 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224120
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La12Mn3(AlSe7)4; Al-La-Mn-Se
OSTI Identifier:
1676779
DOI:
https://doi.org/10.17188/1676779

Citation Formats

The Materials Project. Materials Data on La12Mn3(AlSe7)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676779.
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The Materials Project. Materials Data on La12Mn3(AlSe7)4 by Materials Project. United States. doi:https://doi.org/10.17188/1676779
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The Materials Project. 2020. "Materials Data on La12Mn3(AlSe7)4 by Materials Project". United States. doi:https://doi.org/10.17188/1676779. https://www.osti.gov/servlets/purl/1676779. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1676779,
title = {Materials Data on La12Mn3(AlSe7)4 by Materials Project},
author = {The Materials Project},
abstractNote = {La12Mn3(AlSe7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.57 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.58 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.60 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.99–3.32 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.60–2.81 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.58–2.76 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.64–2.69 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom.},
doi = {10.17188/1676779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1676779
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