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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YInCu2 by Materials Project

YCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Y–Cu bond lengths are 2.88 Å. All Y–In bond lengths are 3.32 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent In atoms. All Cu–In bond lengths are 2.88 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Y and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIn7Cu5 by Materials Project

YCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Y–Cu bond distances ranging from 3.52–3.66 Å. There are a spread of Y–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.72–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.77–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Y, six Cu, and three In atoms. Both In–In bond lengths are 3.28 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Y, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(InCu)6 by Materials Project

YCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded to twelve Cu and eight In atoms to form distorted YIn8Cu12 hexagonal bipyramids that share corners with eight equivalent YIn8Cu12 hexagonal bipyramids, faces with sixteen equivalent CuY2In6Cu4 cuboctahedra, and faces with two equivalent YIn8Cu12 hexagonal bipyramids. There are eight shorter (3.52 Å) and four longer (3.53 Å) Y–Cu bond lengths. There are a spread of Y–In bond distances ranging from 3.08–3.24 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Y, four Cu, and six In atoms to form distorted CuY2In6Cu4 cuboctahedra that share corners with ten equivalent CuY2In6Cu4 cuboctahedra, edges with four equivalent CuY2In6Cu4 cuboctahedra, faces with six equivalent CuY2In6Cu4 cuboctahedra, and faces with four equivalent YIn8Cu12 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are two shorter (2.74 Å) and four longer (2.80 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.74–2.92 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Y, six Cu, and one In atom. The In–In bond length is 2.96 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Y and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Y and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2InCu by Materials Project

Y2CuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CuIn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Cu and one In atom. The Y–Cu bond length is 2.81 Å. The Y–In bond length is 3.03 Å. Cu is bonded in a linear geometry to two equivalent Y atoms. In is bonded in a linear geometry to two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInCu by Materials Project

YInCu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.00 Å) and one longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Y–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInCu4 by Materials Project

YInCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Y–Cu bond lengths are 3.00 Å. All Y–In bond lengths are 3.14 Å. Cu is bonded to three equivalent Y, six equivalent Cu, and three equivalent In atoms to form a mixture of edge, corner, and face-sharing CuY3In3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.57 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.00 Å. In is bonded in a 4-coordinate geometry to four equivalent Y and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2InCu2 by Materials Project

Y2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.90 Å) and four longer (2.93 Å) Y–Cu bond lengths. All Y–In bond lengths are 3.39 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.64 Å. Both Cu–In bond lengths are 3.05 Å. In is bonded to eight equivalent Y and four equivalent Cu atoms to form a mixture of corner and face-sharing InY8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗