Materials Data on Cd3Si2Pb3O10 by Materials Project

Abstract

Cd3Pb3Si2O10 crystallizes in the trigonal P3m1 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, corners with four SiO4 tetrahedra, and faces with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Cd–O bond distances ranging from 2.37–2.62 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.63 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.66 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.63 Å) and three longer (1.67 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+, two equivalent Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form OCd3Pb3 octahedra that share corners with three equivalent OCd3Si tetrahedra and faces with two equivalent OCd3Pb3 octahedra. In the third O2- site, O2- is bonded to three equivalent Cd2+ and one Si4+ atom to form distorted corner-sharing OCd3Si tetrahedra. The corner-sharing octahedra tilt angles range from 8–64°. In the fourth O2- site, O2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form OCd3Pb3 octahedra that share corners with three equivalent OCd3Si tetrahedra and faces with two equivalent OCd3Pb3 octahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Pb2+, and one Si4+ atom.