Materials Data on AlInCuO4 by Materials Project

Abstract

InAlCuO4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent AlO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.19 Å) and three longer (2.25 Å) In–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent AlO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OAlCu3 tetrahedra and a cornercorner with one OAl3Cu trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Cu2+ and one Al3+ atom to form OAlCu3 tetrahedra that share corners with nine OAlCu3 tetrahedra and edges with three equivalent OAl3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form OAl3Cu trigonal pyramids that share a cornercorner with one OIn3Cu tetrahedra, corners with six equivalent OAl3Cu trigonal pyramids, and edges with three equivalent OAlCu3 tetrahedra.