Materials Data on Cd4GeSe6 by Materials Project

Abstract

Cd4GeSe6 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 to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.76 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.71–3.54 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six CdSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom.