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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2Al3C4 by Materials Project

Zr2Al3C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr+3.50+ 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 equivalent ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.50 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven equivalent 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 second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3C4 by Materials Project

Zr2Al3C4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two aluminum molecules and two AlZrC2 sheets oriented in the (0, 0, 1) direction. In each AlZrC2 sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent AlC6 octahedra, edges with three equivalent AlC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.33 Å) and three longer (2.37 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Zr–C bond lengths are 2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C4- atoms to form AlC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent CAl3C tetrahedra, edges with three equivalent ZrC6 octahedra, and edges with six equivalent AlC6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.13 Å) and three longer (2.34 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.09 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Al3+ and one C4- atom to form CAl3C tetrahedra that share corners with three equivalent AlC6 octahedra and corners with six equivalent CAl3C tetrahedra. The corner-sharing octahedral tilt angles are 53°. The C–C bond length is 1.31 Å. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra and edges with nine CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C4- site, C4- is bonded in a rectangular see-saw-like geometry to three equivalent Al3+ and one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3C4 by Materials Project

Zr2Al3C4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr2Al2C3 sheet oriented in the (0, 0, 1) direction and one Zr2Al4C5 sheet oriented in the (0, 0, 1) direction. In the Zr2Al2C3 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.53 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the Zr2Al4C5 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.39 Å) Zr–C bond lengths. There are two 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 1.95 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six C4- atoms. There are three shorter (2.11 Å) and three longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent CZr3Al3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to six Al3+ atoms.

36 MATERIALS SCIENCE↗