Materials Data on K3CuO2 by Materials Project

Abstract

K3CuO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.88 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.94 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.91 Å) K–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Cu1+ atom.