Materials Data on Cd4SiSe6 by Materials Project

Abstract

Cd4SiSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.70–3.48 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.68–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.68–2.76 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.69–2.77 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four CdSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form distorted corner-sharing SeCd4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom.