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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSnIr by Materials Project

CeIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.05 Å) and one longer (3.10 Å) Ce–Ir bond lengths. There are two shorter (3.23 Å) and four longer (3.39 Å) Ce–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SnIr)2 by Materials Project

Ce(IrSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ir and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.50 Å) Ce–Ir bond lengths. There are four shorter (3.38 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.59 Å) and four longer (2.66 Å) Ir–Sn bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and four equivalent Sn atoms to form distorted IrCe4Sn4 tetrahedra that share corners with twelve equivalent SnCe4Ir4 tetrahedra, edges with two equivalent SnCe4Ir4 tetrahedra, edges with four equivalent IrCe4Sn4 tetrahedra, and faces with four equivalent IrCe4Sn4 tetrahedra. All Ir–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms. In the second Sn site, Sn is bonded to four equivalent Ce and four equivalent Ir atoms to form distorted SnCe4Ir4 tetrahedra that share corners with twelve equivalent IrCe4Sn4 tetrahedra, edges with two equivalent IrCe4Sn4 tetrahedra, edges with four equivalent SnCe4Ir4 tetrahedra, and faces with four equivalent SnCe4Ir4 tetrahedra.

36 MATERIALS SCIENCE↗