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 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.