DOE OSTI2020
Ce3(Pt2Al3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to five Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.15–3.39 Å. There are a spread of Ce–Al bond distances ranging from 3.34–3.69 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.27–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Pt and eight Al atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.11–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.63 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.73 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to three Ce and six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.64 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.44–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to five Ce and four Pt atoms to form distorted AlCe5Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with seven AlCe5Pt4 tetrahedra. In the second Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe4Pt4 tetrahedra, edges with three AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra. In the third Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe5Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with five AlCe4Pt4 tetrahedra. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce and two Pt atoms. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to five Ce and three Pt atoms. In the sixth Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with five AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra.