Materials Data on CdH2SeO5 by Materials Project

Abstract

CdH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cd–O bond distances ranging from 2.30–2.49 Å. There are two 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 single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one Se6+ atom.