DOI: 10.17188/1708517
title: Materials Data on FeCuBi2(AsO6)2 by Materials Project

description: FeCuBi2(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 CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. 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 CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.42 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.41 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.62 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi5+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Bi5+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu1+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Bi5+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Bi5+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one As5+ atom.