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.