Materials Data on Cd2InCuSe4 by Materials Project

Abstract

CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SeCd3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one In3+ atom to form corner-sharing SeCdInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Cu1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SeCdIn2Cu tetrahedra.