DOI: 10.17188/1707154
title: Materials Data on Fe3CoBi4(AsO6)4 by Materials Project

description: Fe3CoBi4(AsO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.76–2.21 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.78 Å. In the second Bi4+ site, Bi4+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three AsO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and corners with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Bi4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+, one Bi4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms.