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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3AlC by Materials Project

Y3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Y–Al bond lengths are 3.46 Å. Both Y–C bond lengths are 2.45 Å. Al is bonded to twelve equivalent Y atoms to form AlY12 cuboctahedra that share corners with twelve equivalent AlY12 cuboctahedra, faces with six equivalent AlY12 cuboctahedra, and faces with eight equivalent CY6 octahedra. C is bonded to six equivalent Y atoms to form CY6 octahedra that share corners with six equivalent CY6 octahedra and faces with eight equivalent AlY12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Al3C4 by Materials Project

Y5Al3C4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Al and three C atoms. Both Y–Al bond lengths are 3.11 Å. There are two shorter (2.45 Å) and one longer (2.51 Å) Y–C bond lengths. In the second Y site, Y is bonded to six C atoms to form edge-sharing YC6 octahedra. There are two shorter (2.51 Å) and four longer (2.70 Å) Y–C bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a trigonal planar geometry to three C atoms. All Al–C bond lengths are 2.07 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are two inequivalent C sites. In the first C site, C is bonded to four Y and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CY4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second C site, C is bonded to five Y and one Al atom to form a mixture of corner and edge-sharing CY5Al octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3AlC3 by Materials Project

Y3AlC3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y3AlC3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.35 Å) and two longer (2.47 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine C4- atoms. There are a spread of Y–C bond distances ranging from 2.49–2.70 Å. Al3+ is bonded in a single-bond geometry to one C4- atom. The Al–C bond length is 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Y3+ and one C4- atom. The C–C bond length is 1.32 Å. In the second C4- site, C4- is bonded to five Y3+ and one Al3+ atom to form edge-sharing CY5Al octahedra.

36 MATERIALS SCIENCE↗