Materials Data on TiBi2O5 by Materials Project

Abstract

Bi2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one BiO7 hexagonal pyramid, corners with three equivalent BiO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent BiO7 hexagonal pyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent BiO7 hexagonal pyramids, edges with three equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.35–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ti4+ and three Bi3+ atoms to form distorted OTiBi3 tetrahedra that share corners with eight OBi4 tetrahedra and edges with two equivalent OTiBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms.