Materials Data on CuHO2 by Materials Project

Abstract

CuHO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. H1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu3+ and two equivalent H1+ atoms to form distorted OCu2H2 tetrahedra that share corners with four equivalent OCu2H2 tetrahedra, corners with six equivalent OCu4 trigonal pyramids, and an edgeedge with one OCu4 trigonal pyramid. In the second O2- site, O2- is bonded to four equivalent Cu3+ atoms to form OCu4 trigonal pyramids that share corners with six equivalent OCu2H2 tetrahedra, corners with four equivalent OCu4 trigonal pyramids, an edgeedge with one OCu2H2 tetrahedra, and edges with four equivalent OCu4 trigonal pyramids.