Materials Data on TaNb3V4O20 by Materials Project

doi:10.17188/1748050

Title: Materials Data on TaNb3V4O20 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

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.

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                    The Materials Project. Materials Data on TaNb3V4O20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748050

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                    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

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@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         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748050

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