Materials Data on AlCuO3 by Materials Project

Abstract

CuAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cu–O bond distances ranging from 1.90–2.45 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are four shorter (1.91 Å) and two longer (2.47 Å) Cu–O bond lengths. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CuO6 octahedra, corners with four AlO6 pentagonal pyramids, and edges with four AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cu–O bond distances ranging from 1.90–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four CuO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four CuO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–80°. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with four CuO6 octahedra, corners with two equivalent AlO6 pentagonal pyramids, edges with four CuO6 octahedra, and edges with two equivalent AlO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–80°. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two Cu3+ and two Al3+ atoms to form a mixture of edge and corner-sharing OAl2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and two Al3+ atoms.