Materials Data on TaBi3O7 by Materials Project

Abstract

Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.51 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.41 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 2.36–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.