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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4CO by Materials Project

Al4CO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded in an L-shaped geometry to two equivalent C atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to one C and one O atom. The Al–C bond length is 2.38 Å. The Al–O bond length is 2.00 Å. In the third Al site, Al is bonded in a water-like geometry to one C and one O atom. The Al–C bond length is 2.02 Å. The Al–O bond length is 1.88 Å. In the fourth Al site, Al is bonded in a rectangular see-saw-like geometry to two equivalent C and two equivalent O atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. There is one shorter (1.96 Å) and one longer (1.98 Å) Al–O bond length. C is bonded to six Al atoms to form distorted CAl6 octahedra that share corners with four equivalent OAl4 tetrahedra, edges with two equivalent CAl6 octahedra, and an edgeedge with one OAl4 tetrahedra. O is bonded to four Al atoms to form OAl4 tetrahedra that share corners with four equivalent CAl6 octahedra, corners with two equivalent OAl4 tetrahedra, and an edgeedge with one CAl6 octahedra. The corner-sharing octahedra tilt angles range from 11–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CO by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CO by Materials Project

Al2OC crystallizes in the trigonal P3m1 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 three equivalent O2- atoms to form AlC2O3 trigonal bipyramids that share corners with eight equivalent AlC2O3 trigonal bipyramids and edges with six equivalent AlC3O2 trigonal bipyramids. There are one shorter (2.04 Å) and one longer (2.05 Å) Al–C bond lengths. All Al–O bond lengths are 2.01 Å. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and two equivalent O2- atoms to form AlC3O2 trigonal bipyramids that share corners with eight equivalent AlC3O2 trigonal bipyramids and edges with six equivalent AlC2O3 trigonal bipyramids. All Al–C bond lengths are 2.01 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Al–O bond lengths. C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with eight equivalent CAl5 trigonal bipyramids and edges with six equivalent OAl5 trigonal bipyramids. O2- is bonded to five Al3+ atoms to form OAl5 trigonal bipyramids that share corners with eight equivalent OAl5 trigonal bipyramids and edges with six equivalent CAl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al6CO7 by Materials Project

Al4O4CAl2O3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Al2O3 sheets oriented in the (0, 0, 1) direction and three Al4O4C sheets oriented in the (0, 0, 1) direction. In each Al2O3 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. There are three shorter (1.87 Å) and three longer (2.16 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.72 Å) and three longer (1.86 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In each Al4O4C sheet, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlC3O tetrahedra and edges with six equivalent AlO6 octahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to three equivalent C4- and one O2- atom to form AlC3O tetrahedra that share corners with three equivalent AlO6 octahedra and corners with nine AlC3O tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Al–C bond lengths are 1.86 Å. The Al–O bond length is 2.13 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to one C4- and three equivalent O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.94 Å. All Al–O bond lengths are 1.84 Å. C4- is bonded to four Al3+ atoms to form CAl4 tetrahedra that share corners with three equivalent OAl4 tetrahedra and corners with six equivalent CAl4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share corners with three equivalent CAl4 tetrahedra, corners with six equivalent OAl4 tetrahedra, corners with three equivalent OAl4 trigonal pyramids, and edges with three equivalent OAl4 trigonal pyramids. In the second O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗