Materials Data on TaNbO5 by Materials Project

Abstract

NbTaO5 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 four O2- atoms to form TaO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ta–O bond distances ranging from 1.85–1.88 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. There are two 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 TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. In the second 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 TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.