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Title: Materials Data on La9Al5Se21 by Materials Project

Abstract

La9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 3.01–3.66 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 3.01–3.36 Å. In the third 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 3.00–3.61 Å. In the fourth 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 3.00–3.67 Å. In the fifth 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 3.00–3.36 Å. In the sixth 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 3.03–3.62 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bondedmore » 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 to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.56 Å) and three longer (2.71 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.79 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.79 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.57 Å) and three longer (2.70 Å) Al–Se bond lengths. There are fourteen 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 rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like 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 5-coordinate geometry to four La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and two Al3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223486
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; La9Al5Se21; Al-La-Se
OSTI Identifier:
1751765
DOI:
https://doi.org/10.17188/1751765

Citation Formats

The Materials Project. Materials Data on La9Al5Se21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751765.
The Materials Project. Materials Data on La9Al5Se21 by Materials Project. United States. doi:https://doi.org/10.17188/1751765
The Materials Project. 2020. "Materials Data on La9Al5Se21 by Materials Project". United States. doi:https://doi.org/10.17188/1751765. https://www.osti.gov/servlets/purl/1751765. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751765,
title = {Materials Data on La9Al5Se21 by Materials Project},
author = {The Materials Project},
abstractNote = {La9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 3.01–3.66 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 3.01–3.36 Å. In the third 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 3.00–3.61 Å. In the fourth 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 3.00–3.67 Å. In the fifth 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 3.00–3.36 Å. In the sixth 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 3.03–3.62 Å. There are six 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 to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.56 Å) and three longer (2.71 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.79 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.79 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.57 Å) and three longer (2.70 Å) Al–Se bond lengths. There are fourteen 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 rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like 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 5-coordinate geometry to four La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and two Al3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom.},
doi = {10.17188/1751765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}