Materials Data on Al4C3 by Materials Project

Abstract

Al4C3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 2.11–2.41 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three C4- atoms. There are a spread of Al–C bond distances ranging from 2.04–2.21 Å. In the third Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 2.10–2.41 Å. In the fourth Al3+ site, Al3+ is bonded in a water-like geometry to two C4- atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ and one C4- atom to form distorted corner-sharing CAl5C octahedra. The corner-sharing octahedral tilt angles are 9°. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Al3+ and one C4- atom. The C–C bond length is 1.51 Å. In the third C4- site, C4- is bonded in a 5-coordinate geometry to three Al3+ and two C4- atoms.