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Title: Materials Data on TaNb3V4O20 by Materials Project

Abstract

TaNb3V4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are amore » spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1217943
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; TaNb3V4O20; Nb-O-Ta-V
OSTI Identifier:
1748050
DOI:
https://doi.org/10.17188/1748050

Citation Formats

The Materials Project. Materials Data on TaNb3V4O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748050.
The Materials Project. Materials Data on TaNb3V4O20 by Materials Project. United States. doi:https://doi.org/10.17188/1748050
The Materials Project. 2020. "Materials Data on TaNb3V4O20 by Materials Project". United States. doi:https://doi.org/10.17188/1748050. https://www.osti.gov/servlets/purl/1748050. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748050,
title = {Materials Data on TaNb3V4O20 by Materials Project},
author = {The Materials Project},
abstractNote = {TaNb3V4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom.},
doi = {10.17188/1748050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}