Materials Data on CdIn2SeS3 by Materials Project

Abstract

CdIn2SeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CdSe2S2 tetrahedra that share corners with twelve InSeS5 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. Both Cd–Se bond lengths are 2.65 Å. Both Cd–S bond lengths are 2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve InSeS5 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one Se2- and five S2- atoms to form InSeS5 octahedra that share corners with six CdSe2S2 tetrahedra and edges with six InSeS5 octahedra. The In–Se bond length is 2.74 Å. There are a spread of In–S bond distances ranging from 2.66–2.69 Å. In the second In3+ site, In3+ is bonded to two equivalent Se2- and four S2- atoms to form InSe2S4 octahedra that share corners with six CdSe2S2 tetrahedra and edges with six InSeS5 octahedra. Both In–Se bond lengths are 2.74 Å. There are a spread of In–S bond distances ranging from 2.66–2.69 Å. Se2- is bonded to one Cd2+ and three In3+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCdIn3 trigonal pyramid, corners with eleven SCdIn3 trigonal pyramids, an edgeedge with one SeCdIn3 trigonal pyramid, and edges with two equivalent SCdIn3 trigonal pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three In3+ atoms to form distorted SCdIn3 trigonal pyramids that share corners with two equivalent SeCdIn3 trigonal pyramids, corners with ten SCdIn3 trigonal pyramids, an edgeedge with one SCdIn3 trigonal pyramid, and edges with two equivalent SeCdIn3 trigonal pyramids. In the second S2- site, S2- is bonded to one Cd2+ and three In3+ atoms to form distorted SCdIn3 trigonal pyramids that share corners with five equivalent SeCdIn3 trigonal pyramids, corners with seven SCdIn3 trigonal pyramids, and edges with three SCdIn3 trigonal pyramids. In the third S2- site, S2- is bonded to one Cd2+ and three In3+ atoms to form distorted SCdIn3 trigonal pyramids that share corners with four equivalent SeCdIn3 trigonal pyramids, corners with eight SCdIn3 trigonal pyramids, and edges with three SCdIn3 trigonal pyramids.