Materials Data on Al2(CuO2)3 by Materials Project

Abstract

Al2(CuO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.77 Å) Cu–O bond length. In the sixth Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the tenth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms.