Materials Data on CrAgSn(SeS)2 by Materials Project

CrAgSn(SeS)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to three Se2- and three S2- atoms to form CrSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent CrSe3S3 octahedra, and edges with four equivalent SnSe3S3 octahedra. There are one shorter (2.55 Å) and two longer (2.58 Å) Cr–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Cr–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are two shorter (2.56 Å) and two longer (2.57 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.58 Å) and two longer (2.62 Å) Ag–S bond lengths. Sn4+ is bonded to three Se2- and three S2- atoms to form SnSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent SnSe3S3 octahedra, and edges with four equivalent CrSe3S3 octahedra. There are two shorter (2.73 Å) and one longer (2.75 Å) Sn–Se bond lengths. There are one shorter (2.61 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cr3+, one Ag1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCr2AgSn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Ag1+, and one Sn4+ atom.