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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeInCu2 by Materials Project

CeInCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Ce–Cu bond lengths are 2.92 Å. All Ce–In bond lengths are 3.37 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Cu–In bond lengths are 2.92 Å. In is bonded in a 8-coordinate geometry to six equivalent Ce and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeInCu by Materials Project

CeCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. All Ce–Cu bond lengths are 3.08 Å. There are two shorter (3.27 Å) and four longer (3.44 Å) Ce–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Cu–In bond lengths are 2.83 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Cu–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to six equivalent Ce, four Cu, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InCu2 by Materials Project

Ce2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Ce–Cu bond lengths. All Ce–In bond lengths are 3.40 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 3.06 Å. In is bonded to eight equivalent Ce and four equivalent Cu atoms to form a mixture of face and corner-sharing InCe8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIn7Cu5 by Materials Project

CeCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Ce–Cu bond distances ranging from 3.51–3.71 Å. There are a spread of Ce–In bond distances ranging from 3.21–3.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.70–2.81 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.03 Å. In the second Cu site, Cu is bonded to two equivalent Ce, four equivalent Cu, and six In atoms to form distorted edge-sharing CuCe2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.80–2.94 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Ce, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 2.99–3.20 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Ce, six Cu, and three In atoms. Both In–In bond lengths are 3.36 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Ce, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.02–3.16 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InCu2 by Materials Project

Ce2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. There are one shorter (2.88 Å) and two longer (3.15 Å) Ce–Ce bond lengths. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. Both Ce–Ce bond lengths are 3.15 Å. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. There are one shorter (2.88 Å) and two longer (3.15 Å) Ce–Ce bond lengths. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. In the fourth Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. Both Ce–Ce bond lengths are 3.15 Å. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. Cu is bonded in a 6-coordinate geometry to six Ce atoms. In is bonded to four Ce and two equivalent In atoms to form distorted corner-sharing InCe4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. Both In–In bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗