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Title: Materials Data on TaSb3O8 by Materials Project

Abstract

TaSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 36–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent Sb+3.67+ sites. In the first 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 36–43°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 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 2.06–2.64 Å. In the third 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms.more » In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1217944
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:
1732684
DOI:
https://doi.org/10.17188/1732684

Citation Formats

The Materials Project. Materials Data on TaSb3O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732684.
The Materials Project. Materials Data on TaSb3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1732684
The Materials Project. 2019. "Materials Data on TaSb3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1732684. https://www.osti.gov/servlets/purl/1732684. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732684,
title = {Materials Data on TaSb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {TaSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 36–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent Sb+3.67+ sites. In the first 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 36–43°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 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 2.06–2.64 Å. In the third 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and two Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sb+3.67+ atom.},
doi = {10.17188/1732684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}