Materials Data on Ta2Nb3O12 by Materials Project

Abstract

Ta2Nb3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There is one shorter (1.87 Å) and three longer (1.88 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Nb–O bond distances ranging from 1.87–1.90 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom.