Materials Data on Cd3H2CSeO8 by Materials Project

Abstract

Cd3CH2SeO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Cd–O bond distances ranging from 2.25–2.46 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se4+ atom.