Materials Data on Cr2CdSe3S by Materials Project

Abstract

Cr2CdSe3S is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six CdSe4 tetrahedra and edges with six CrSe5S octahedra. There are four shorter (2.54 Å) and one longer (2.56 Å) Cr–Se bond lengths. The Cr–S bond length is 2.46 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six CdSe4 tetrahedra and edges with six CrSe5S octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. Both Cr–S bond lengths are 2.46 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 twelve CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.61 Å) and two longer (2.63 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CdSe2S2 tetrahedra that share corners with twelve CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 56–63°. Both Cd–Se bond lengths are 2.66 Å. Both Cd–S bond lengths are 2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SeCr3Cd trigonal pyramids that share corners with two equivalent SCr3Cd tetrahedra, corners with nine SeCr3Cd tetrahedra, a cornercorner with one SeCr3Cd trigonal pyramid, edges with two equivalent SCr3Cd tetrahedra, and an edgeedge with one SeCr3Cd trigonal pyramid. In the second Se2- site, Se2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three SeCr3Cd tetrahedra, corners with five equivalent SCr3Cd tetrahedra, corners with four equivalent SeCr3Cd trigonal pyramids, and edges with three SeCr3Cd tetrahedra. In the third Se2- site, Se2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SeCr3Cd tetrahedra that share corners with three SeCr3Cd tetrahedra, corners with four equivalent SCr3Cd tetrahedra, corners with five equivalent SeCr3Cd trigonal pyramids, and edges with three SeCr3Cd tetrahedra. S2- is bonded to three Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share a cornercorner with one SCr3Cd tetrahedra, corners with nine SeCr3Cd tetrahedra, corners with two equivalent SeCr3Cd trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SeCr3Cd trigonal pyramids.