Materials Data on Ti3(BiO3)4 by Materials Project

Abstract

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 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 corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.33 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.10 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.