Materials Data on Cd3(InSe3)2 by Materials Project

Abstract

Cd3(InSe3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.66 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cd2+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra.