Materials Data on Cs2CuH8(SeO6)2 by Materials Project

Abstract

Cs2CuH8(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2CuH8(SeO6)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.20 Å) and two longer (3.25 Å) Cs–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.61 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom.