Materials Data on K2Cu(SO5)2 by Materials Project

Abstract

K2Cu(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. Cu is bonded to five O atoms to form CuO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.76–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CuO5 square pyramid. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Cu, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Cu atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom.