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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 CeIr3 by Materials Project

CeIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Ce–Ir bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.06–3.35 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.67–3.08 Å. In the third Ir site, Ir is bonded to five Ce and seven Ir atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with seventeen IrCe6Ir6 cuboctahedra, edges with eight equivalent IrCe5Ir7 cuboctahedra, and faces with fourteen IrCe6Ir6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIr2 by Materials Project

CeIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Ce–Ir bond lengths are 3.16 Å. Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form a mixture of edge, corner, and face-sharing IrCe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ir4 by Materials Project

Ce5Ir4 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 seven Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.89–3.33 Å. In the second Ce site, Ce is bonded to six Ir atoms to form distorted corner-sharing CeIr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Ir bond distances ranging from 2.74–3.21 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.81–3.02 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Ce and one Ir atom. The Ir–Ir bond length is 2.80 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Ir site, Ir is bonded in a 9-coordinate geometry to eight Ce and one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIr3 by Materials Project

CeIr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.06–3.35 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Ce–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Ce and seven Ir atoms to form a mixture of distorted edge, face, and corner-sharing IrCe5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. All Ir–Ir bond lengths are 3.08 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra.

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↗