Materials Data on AlIn3(CuSe2)4 by Materials Project

In3Al(CuSe2)4 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with five InSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with seven InSe4 tetrahedra. There are three shorter (2.42 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 four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one AlSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.67 Å) In–Se bond lengths. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInCu2 tetrahedra.