Materials Data on Cr9In7S24 by Materials Project

Abstract

Cr9In7S24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.50 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. There are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.68 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one In3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted corner-sharing SCr3In trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two In3+ atoms. In the tenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr3In tetrahedra. In the eleventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr2In2 trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, edges with two SCr2In2 tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the eighteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the nineteenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In trigonal pyramids that share corners with eight SCr3In tetrahedra and corners with two SCr2In2 trigonal pyramids. In the twentieth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the twenty-first S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids. In the twenty-second S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the twenty-third S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twenty-fourth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra.