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Title: Materials Data on Ba7(Al3Te8)2 by Materials Project

Abstract

Ba7(Al3Te8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.41–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.83 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.32–4.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.46–3.80 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.76 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eightmore » Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.33–4.17 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.41–3.79 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.75 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.75 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.42–3.78 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.32–4.16 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.44–3.72 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.28–4.15 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.60–2.63 Å. In the second Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.61–2.66 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.79–3.09 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.60–2.72 Å. In the fifth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 3.08–3.11 Å. In the sixth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.70–2.74 Å. In the seventh Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 3.04–3.11 Å. In the eighth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Al–Te bond lengths. In the ninth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.75–2.99 Å. In the tenth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.67–2.69 Å. In the eleventh Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.72–2.79 Å. In the twelfth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.57–2.76 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Te2- atom. The Te–Te bond length is 2.90 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to two Ba2+ and one Al3+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to two Ba2+ and one Al3+ atom. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to three Ba2+ and one Al3+ atom. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Te2- atom. In the ninth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ and two Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the twelfth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the thirteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the seventeenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the twenty-sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the thirtieth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ba2+ and one Al3+ atom. In the thirty-first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ba2+ and two Al3+ atoms. In the thirty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-676990
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; Ba7(Al3Te8)2; Al-Ba-Te
OSTI Identifier:
1268344
DOI:
10.17188/1268344

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba7(Al3Te8)2 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1268344.
Persson, Kristin, & Project, Materials. Materials Data on Ba7(Al3Te8)2 by Materials Project. United States. doi:10.17188/1268344.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on Ba7(Al3Te8)2 by Materials Project". United States. doi:10.17188/1268344. https://www.osti.gov/servlets/purl/1268344. Pub date:Tue Jun 02 00:00:00 EDT 2015
@article{osti_1268344,
title = {Materials Data on Ba7(Al3Te8)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba7(Al3Te8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.41–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.83 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.32–4.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.46–3.80 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.76 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.33–4.17 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.41–3.79 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.75 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.75 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.42–3.78 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.32–4.16 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.44–3.72 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.28–4.15 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.60–2.63 Å. In the second Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.61–2.66 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.79–3.09 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.60–2.72 Å. In the fifth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 3.08–3.11 Å. In the sixth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.70–2.74 Å. In the seventh Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 3.04–3.11 Å. In the eighth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Al–Te bond lengths. In the ninth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.75–2.99 Å. In the tenth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.67–2.69 Å. In the eleventh Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.72–2.79 Å. In the twelfth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.57–2.76 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Te2- atom. The Te–Te bond length is 2.90 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to two Ba2+ and one Al3+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to two Ba2+ and one Al3+ atom. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to three Ba2+ and one Al3+ atom. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Te2- atom. In the ninth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ and two Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the twelfth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the thirteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the seventeenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the twenty-sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms. In the twenty-ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the thirtieth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ba2+ and one Al3+ atom. In the thirty-first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ba2+ and two Al3+ atoms. In the thirty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Al3+ atom.},
doi = {10.17188/1268344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {6}
}

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