Materials Data on Al3BC3 by Materials Project

Abstract

Al3BC3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are a spread of Al–C bond distances ranging from 2.02–2.07 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are three shorter (2.03 Å) and one longer (2.08 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.98 Å) and one longer (2.39 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.23 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.17 Å) Al–C bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.44 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) B–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form corner-sharing CAl3B tetrahedra. In the second C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form CAl3B tetrahedra that share corners with three equivalent CAl3B tetrahedra and corners with seven CAl4B trigonal bipyramids. In the third C4- site, C4- is bonded in a 5-coordinate geometry to four Al3+ and one B3+ atom. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form CAl3B tetrahedra that share corners with three equivalent CAl3B tetrahedra and corners with six CAl4B trigonal bipyramids. In the fifth C4- site, C4- is bonded to four Al3+ and one B3+ atom to form distorted CAl4B trigonal bipyramids that share corners with seven CAl3B tetrahedra and edges with three equivalent CAl5 trigonal bipyramids. In the sixth C4- site, C4- is bonded to four Al3+ and one B3+ atom to form distorted CAl4B trigonal bipyramids that share corners with four CAl3B tetrahedra and edges with three equivalent CAl5 trigonal bipyramids. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three CAl3B tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with two CAl4B trigonal bipyramids.