Materials Data on Ti3Fe2(BiO3)6 by Materials Project

Abstract

Bi6Fe2Ti3O18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first 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 14–19°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 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 1.77–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are six inequivalent Bi3+ sites. In the first 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 2.22–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.24 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.05 Å. In the fourth 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 2.19–2.51 Å. In the fifth 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 sixth 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 2.19–2.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and two 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 distorted single-bond geometry to one Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms.