Materials Data on Pr2(Al3Ir)3 by Materials Project

Pr2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Pr–Al bond distances ranging from 3.10–3.19 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr, three Ir, and one Al atom. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Pr and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and one Al atom.