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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeIr5 by Materials Project

CeIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.06 Å) and twelve longer (3.43 Å) Ce–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are six shorter (2.66 Å) and three longer (3.06 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIr5 by Materials Project

CeIr5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ir atoms. There are twelve shorter (3.09 Å) and four longer (3.22 Å) Ce–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ce and twelve equivalent Ir atoms to form distorted IrCe4Ir12 tetrahedra that share corners with twelve equivalent IrCe3Ir9 cuboctahedra, faces with twenty-eight equivalent IrCe3Ir9 cuboctahedra, and faces with twelve equivalent IrCe4Ir12 tetrahedra. All Ir–Ir bond lengths are 3.09 Å. In the second Ir site, Ir is bonded to three equivalent Ce and nine Ir atoms to form distorted IrCe3Ir9 cuboctahedra that share corners with eighteen equivalent IrCe3Ir9 cuboctahedra, corners with three equivalent IrCe4Ir12 tetrahedra, edges with six equivalent IrCe3Ir9 cuboctahedra, faces with eighteen equivalent IrCe3Ir9 cuboctahedra, and faces with seven equivalent IrCe4Ir12 tetrahedra. There are three shorter (2.61 Å) and three longer (2.65 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗