Materials Data on CoCu2(BO3)2 by Materials Project

Abstract

Cu2CoB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 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 1.34–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Co2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Co2+ and two Cu2+ atoms to form corner-sharing OCo2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two B3+ atoms.