Materials Data on Al4CO by Materials Project

Abstract

Al4CO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded in an L-shaped geometry to two equivalent C atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to one C and one O atom. The Al–C bond length is 2.38 Å. The Al–O bond length is 2.00 Å. In the third Al site, Al is bonded in a water-like geometry to one C and one O atom. The Al–C bond length is 2.02 Å. The Al–O bond length is 1.88 Å. In the fourth Al site, Al is bonded in a rectangular see-saw-like geometry to two equivalent C and two equivalent O atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. There is one shorter (1.96 Å) and one longer (1.98 Å) Al–O bond length. C is bonded to six Al atoms to form distorted CAl6 octahedra that share corners with four equivalent OAl4 tetrahedra, edges with two equivalent CAl6 octahedra, and an edgeedge with one OAl4 tetrahedra. O is bonded to four Al atoms to form OAl4 tetrahedra that share corners with four equivalent CAl6 octahedra, corners with two equivalent OAl4 tetrahedra, and an edgeedge with one CAl6 octahedra. The corner-sharing octahedra tilt angles range from 11–70°.