DOI: 10.17188/1683550
title: Materials Data on FeCu2BO5 by Materials Project

description: Cu2FeBO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with three CuO6 octahedra, corners with two equivalent FeO5 square pyramids, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–83°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO5 square pyramids, corners with two equivalent CuO5 square pyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.23 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–84°. There are a spread of Cu–O bond distances ranging from 1.93–2.20 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.67 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.71 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 1.99–2.55 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent FeO5 square pyramids, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form distorted corner-sharing OFe2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form corner-sharing OFe2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form distorted corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom.