Materials Data on Al10(Cu2O7)3 by Materials Project

Abstract

Al10(Cu2O7)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted single-bond geometry to one O2- atom. The Cu–O bond length is 2.10 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.03–2.55 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.17 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with nine AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.50 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eleven AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with eight AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.12 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.74–1.92 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with five AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–O bond distances ranging from 1.73–1.89 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.77 Å) and two longer (1.81 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Al–O bond distances ranging from 1.74–1.92 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with five AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two equivalent Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+ and two equivalent Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Al3+ atoms.