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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeCuSn by Materials Project

CeCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (3.05 Å) and three longer (3.53 Å) Ce–Cu bond lengths. There are three shorter (3.21 Å) and three longer (3.33 Å) Ce–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Sn atoms. There are three shorter (2.72 Å) and one longer (3.27 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCuSn by Materials Project

CeCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of edge and face-sharing CeCu6Sn6 cuboctahedra. All Ce–Cu bond lengths are 3.28 Å. All Ce–Sn bond lengths are 3.28 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.64 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(CuSn)4 by Materials Project

Ce3Cu4Sn4 crystallizes in the orthorhombic Immm 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 six equivalent Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.25 Å) Ce–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.36 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to six Sn atoms to form distorted edge-sharing CeSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.24 Å) Ce–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Ce, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Ce and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu5Sn by Materials Project

CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å) and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu4Sn by Materials Project

CeCu4Sn crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eleven Cu and three equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.78–3.92 Å. There are a spread of Ce–Sn bond distances ranging from 3.25–3.57 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. There are a spread of Cu–Cu bond distances ranging from 2.39–3.24 Å. The Cu–Sn bond length is 2.87 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Ce, three Cu, and three equivalent Sn atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Cu–Cu bond lengths. There are two shorter (2.75 Å) and one longer (2.77 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to two equivalent Ce, five Cu, and one Sn atom. There are one shorter (2.37 Å) and one longer (2.52 Å) Cu–Cu bond lengths. The Cu–Sn bond length is 2.72 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to two equivalent Ce, four Cu, and two equivalent Sn atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Cu–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ce and seven Cu atoms.

36 MATERIALS SCIENCE↗