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Title: Materials Data on TaSb3O8 by Materials Project

Abstract

TaSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are twelve inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to fivemore » O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.71 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.67 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the fifth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.63 Å. In the seventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.70 Å. In the eighth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.68 Å. In the ninth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the tenth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the eleventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.68 Å. In the twelfth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.63 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Sb+3.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Sb+3.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-759172
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; TaSb3O8; O-Sb-Ta
OSTI Identifier:
1291356
DOI:
https://doi.org/10.17188/1291356

Citation Formats

The Materials Project. Materials Data on TaSb3O8 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1291356.
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The Materials Project. Materials Data on TaSb3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1291356
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The Materials Project. 2014. "Materials Data on TaSb3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1291356. https://www.osti.gov/servlets/purl/1291356. Pub date:Thu Jul 10 00:00:00 EDT 2014
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@article{osti_1291356,
title = {Materials Data on TaSb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {TaSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are twelve inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.71 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.67 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the fourth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the fifth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. In the sixth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.63 Å. In the seventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.70 Å. In the eighth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.68 Å. In the ninth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the tenth Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the eleventh Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.68 Å. In the twelfth Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.63 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Sb+3.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Sb+3.67+ atom.},
doi = {10.17188/1291356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {7}
}
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DOI: https://doi.org/10.17188/1291356
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