Materials Data on Cd3SiO5 by Materials Project

Abstract

Cd3SiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.17 Å) and four longer (2.31 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four shorter (2.35 Å) and two longer (2.51 Å) Cd–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Cd2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom.