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 5-coordinate geometry to five C4- atoms. There are a spread of Al–C bond distances ranging from 1.98–2.20 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 2.00–2.33 Å. In the third Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 2.01–2.23 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms. There are one shorter (2.01 Å) and two longer (2.10 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids. 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 1.75 Å. In the third C4- site, C4- is bonded in a 7-coordinate geometry to six Al3+ and one C4- atom.