Materials Data on Al4CO4 by Materials Project

Al4O4C crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to one C4- and three O2- atoms. The Al–C bond length is 1.91 Å. There are a spread of Al–O bond distances ranging from 1.81–1.87 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.95 Å. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.97 Å. There is two shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. C4- is bonded in a tetrahedral geometry to four Al3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.