Materials Data on Al2CO by Materials Project

Abstract

Al2OC is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent C4- and two equivalent O2- atoms to form corner-sharing AlC2O2 tetrahedra. Both Al–C bond lengths are 1.94 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to two equivalent C4- and two equivalent O2- atoms to form corner-sharing AlC2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Al–C bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Al–O bond length. C4- is bonded to four Al3+ atoms to form CAl4 tetrahedra that share corners with four equivalent CAl4 tetrahedra and corners with eight equivalent OAl4 tetrahedra. O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share corners with four equivalent OAl4 tetrahedra and corners with eight equivalent CAl4 tetrahedra.