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Title: Materials Data on Ba2Li3Y3(WO4)8 by Materials Project

Abstract

Li3Ba2Y3(WO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.31 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In themore » second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.55 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.86 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.33 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. In the fourth W6+ site, W6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.36 Å. In the fifth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the sixth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. In the seventh W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the eighth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.88 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Y3+, and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one W6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228802
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; Ba2Li3Y3(WO4)8; Ba-Li-O-W-Y
OSTI Identifier:
1655644
DOI:
https://doi.org/10.17188/1655644

Citation Formats

The Materials Project. Materials Data on Ba2Li3Y3(WO4)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655644.
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The Materials Project. Materials Data on Ba2Li3Y3(WO4)8 by Materials Project. United States. doi:https://doi.org/10.17188/1655644
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The Materials Project. 2020. "Materials Data on Ba2Li3Y3(WO4)8 by Materials Project". United States. doi:https://doi.org/10.17188/1655644. https://www.osti.gov/servlets/purl/1655644. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1655644,
title = {Materials Data on Ba2Li3Y3(WO4)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ba2Y3(WO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.31 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.55 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.86 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.33 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. In the fourth W6+ site, W6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.36 Å. In the fifth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the sixth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. In the seventh W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the eighth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.88 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Y3+, and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one W6+ atom.},
doi = {10.17188/1655644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1655644
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