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DOE OSTI2020

Materials Data on DyInCu2 by Materials Project

DyCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Dy–Cu bond lengths are 2.87 Å. All Dy–In bond lengths are 3.31 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent In atoms. All Cu–In bond lengths are 2.87 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Dy and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyIn3Cu2 by Materials Project

DyCu2In3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Cu and twelve equivalent In atoms. All Dy–Cu bond lengths are 3.36 Å. All Dy–In bond lengths are 3.61 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Cu–In bond lengths are 2.71 Å. In is bonded to four equivalent Dy, four equivalent Cu, and four equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InDy4In4Cu4 cuboctahedra. All In–In bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(InCu)6 by Materials Project

DyCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.52 Å) and eight longer (3.53 Å) Dy–Cu bond lengths. There are a spread of Dy–In bond distances ranging from 3.07–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Dy, four Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuDy2In6Cu4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.79 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.74–2.81 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.74–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Dy, six Cu, and one In atom. The In–In bond length is 3.01 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Dy and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Dy and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2In3Cu by Materials Project

Dy2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Dy–Cu bond lengths are 3.03 Å. There are a spread of Dy–In bond distances ranging from 3.14–3.67 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Dy–Cu bond lengths are 3.44 Å. There are a spread of Dy–In bond distances ranging from 3.14–3.67 Å. Cu is bonded in a 10-coordinate geometry to six Dy and four In atoms. There are three shorter (2.76 Å) and one longer (2.89 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Dy, three equivalent Cu, and one In atom. The In–In bond length is 3.21 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Dy and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Dy, one Cu, and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInCu by Materials Project

DyCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.33 Å) Dy–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 Dy 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 Dy 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 Dy and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyIn7Cu5 by Materials Project

DyCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Dy–Cu bond distances ranging from 3.49–3.66 Å. There are a spread of Dy–In bond distances ranging from 3.18–3.47 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.76 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.01 Å. In the second Cu site, Cu is bonded to two equivalent Dy, four equivalent Cu, and six In atoms to form distorted edge-sharing CuDy2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.75–2.93 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Dy, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 2.98–3.19 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Dy, six Cu, and three In atoms. Both In–In bond lengths are 3.34 Å. In the third In site, In is bonded in a 6-coordinate geometry to one Dy, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.16 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.90 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Dy, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInCu4 by Materials Project

DyCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Dy–Cu bond lengths are 3.00 Å. All Dy–In bond lengths are 3.13 Å. Cu is bonded to three equivalent Dy, six equivalent Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuDy3In3Cu6 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 Dy and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗