Materials Data on K5CuCO5 by Materials Project

Abstract

K5CuCO5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.64 Å) and one longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Cu1+ atom to form distorted corner-sharing OK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–24°.