Materials Data on CuB4O7 by Materials Project

Abstract

CuB4O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with ten BO4 tetrahedra. There are four shorter (1.98 Å) and one longer (2.34 Å) Cu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with five BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with six BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.54 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms.