Materials Data on FeCoBi2(AsO6)2 by Materials Project

Abstract

FeCoBi2(AsO6)2 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 and edges with two equivalent CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, 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 1.89–2.13 Å. In the second Co3+ site, 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 1.76–2.15 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 2.18–2.84 Å. In the second 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 2.17–2.87 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 corners with two FeO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and corners with two CoO6 octahedra. 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 water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+, one Bi4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, one Co3+, and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Bi4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi4+, and one As5+ atom.