DOI: 10.17188/1754487
title: Materials Data on Cr7Cd3(InS8)2 by Materials Project

description: Cr7Cd3(InS8)2 is Spinel-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Cr+2.86+ sites. In the first Cr+2.86+ site, Cr+2.86+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.38 Å) and one longer (2.45 Å) Cr–S bond lengths. In the second Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the third Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the fourth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.47 Å. In the fifth Cr+2.86+ site, Cr+2.86+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Cd–S bond distances ranging from 2.51–2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three InS6 octahedra and corners with nine CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.53 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent CrS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.65 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CrS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.66 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the second S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with two SCr3Cd tetrahedra, corners with five SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two SCr2CdIn trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, an edgeedge with one SCr3Cd tetrahedra, and edges with two equivalent SCr2CdIn trigonal pyramids. In the fifth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share a cornercorner with one SCr3Cd tetrahedra, corners with seven SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with two equivalent SCr3Cd tetrahedra, corners with eight SCr2CdIn trigonal pyramids, and edges with three SCr2CdIn trigonal pyramids. In the seventh S2- site, S2- is bonded to two Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and edges with two SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the ninth S2- site, S2- is bonded to two equivalent Cr+2.86+, one Cd2+, and one In3+ atom to form distorted SCr2CdIn trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr3Cd tetrahedra. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.86+ and one In3+ atom. In the eleventh S2- site, S2- is bonded to three Cr+2.86+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three SCr3Cd tetrahedra, corners with nine SCr2CdIn trigonal pyramids, and an edgeedge with one SCr2CdIn trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Cr+2.86+ atoms to form distorted SCr4 trigonal pyramids that share corners with three SCr3Cd tetrahedra, corners with six SCr2CdIn trigonal pyramids, and edges with two equivalent SCr2CdIn trigonal pyramids.