Materials Data on Al5(CuO4)3 by Materials Project

Abstract

Al5(CuO4)3 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Cu–O bond distances ranging from 1.86–1.98 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.11 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There is three shorter (1.95 Å) and one longer (1.96 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CuO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.80–1.84 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Cu3+ and two equivalent Al3+ atoms to form distorted OAl2Cu2 trigonal pyramids that share a cornercorner with one OAl3Cu tetrahedra, corners with four OAl2Cu2 trigonal pyramids, an edgeedge with one OAl3Cu tetrahedra, and edges with two equivalent OAl2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted OAl3Cu tetrahedra that share corners with five OAl3Cu trigonal pyramids and edges with three OAl2Cu2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form distorted OAl2Cu2 trigonal pyramids that share a cornercorner with one OAl3Cu tetrahedra, corners with five OAl2Cu2 trigonal pyramids, an edgeedge with one OAl3Cu tetrahedra, and edges with two OAl2Cu2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted OAl3Cu trigonal pyramids that share corners with two equivalent OAl3Cu tetrahedra, corners with six OAl2Cu2 trigonal pyramids, and an edgeedge with one OAl3Cu trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Cu3+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu3+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu3+ and three Al3+ atoms.