Materials Data on TiNbBiO6 by Materials Project

Abstract

TiNbBiO6 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, one Nb5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom.