Materials Data on Ti4Fe(BiO3)6 by Materials Project

Ti4Fe(BiO3)6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Fmm2 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 corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.01 Å. In the third 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 2.15–2.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Fe2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.