Materials Data on Zr3Al3C5 by Materials Project

Abstract

Zr3Al3C5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.32 Å) and three longer (2.50 Å) Zr–C bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.50 Å) Zr–C bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fifth C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.