Materials Data on KCu2P2H3(O4F)2 by Materials Project

Abstract

KCu2P2H3(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share corners with four equivalent PO3F tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent PO3F tetrahedra. There are two shorter (2.73 Å) and four longer (2.82 Å) K–O bond lengths. Both K–F bond lengths are 2.90 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO6F2 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.