Materials Data on Cr4In2(CuSe4)3 by Materials Project

Abstract

Cr4In2(CuSe4)3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two InSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four InSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.52–2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two InSe6 octahedra, and edges with four CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.58 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with nine CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.43 Å) and one longer (2.50 Å) Cu–Se bond lengths. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five InSe6 octahedra and corners with seven CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Cu–Se bond distances ranging from 2.40–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four InSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six CuSe4 tetrahedra, an edgeedge with one InSe6 octahedra, and edges with five CrSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.71–2.75 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six CrSe6 octahedra. There are four shorter (2.74 Å) and two longer (2.75 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Cr3+, one Cu2+, and one In3+ atom. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu2+, and two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Cr3+, one Cu2+, and one In3+ atom.