Materials Data on Fe5Bi4O13F by Materials Project

Abstract

Bi4Fe5O13F crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.16–3.05 Å. The Bi–F bond length is 2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.16–3.03 Å. The Bi–F bond length is 2.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms. F1- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms.