Materials Data on TaVO5 by Materials Project

Abstract

TaVO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. 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 corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ 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 linear geometry to one Ta5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom.