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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al4C3 by Materials Project

Al4C3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.18 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.18 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4C3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4C3 by Materials Project

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.

36 MATERIALS SCIENCE↗