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Title: Materials Data on TaBi3O7 by Materials Project

Abstract

Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded tomore » four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36890
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; TaBi3O7; Bi-O-Ta
OSTI Identifier:
1207261
DOI:
10.17188/1207261

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TaBi3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207261.
Persson, Kristin, & Project, Materials. Materials Data on TaBi3O7 by Materials Project. United States. doi:10.17188/1207261.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TaBi3O7 by Materials Project". United States. doi:10.17188/1207261. https://www.osti.gov/servlets/purl/1207261. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1207261,
title = {Materials Data on TaBi3O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.},
doi = {10.17188/1207261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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