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DOE OSTI2020

Materials Data on DyNiSb by Materials Project

DyNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Dy–Ni bond lengths are 2.75 Å. All Dy–Sb bond lengths are 3.17 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.75 Å. Sb is bonded in a distorted q6 geometry to six equivalent Dy and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ni2Sb by Materials Project

Dy5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted DyNi3Sb2 trigonal bipyramids that share corners with four equivalent DyNi4Sb2 octahedra, corners with twelve equivalent DyNi3Sb2 trigonal bipyramids, edges with seven equivalent DyNi3Sb2 trigonal bipyramids, faces with two equivalent DyNi4Sb2 octahedra, and a faceface with one DyNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.87 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Sb bond lengths are 3.25 Å. In the second Dy site, Dy is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted DyNi4Sb2 octahedra that share corners with six equivalent DyNi4Sb2 octahedra, corners with sixteen equivalent DyNi3Sb2 trigonal bipyramids, and faces with eight equivalent DyNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 2.98 Å. Both Dy–Sb bond lengths are 3.35 Å. Ni is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NiSb)2 by Materials Project

Dy(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.32 Å) and four longer (3.38 Å) Dy–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.54 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.46 Å) and four longer (2.53 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Dy3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Dy3+ and five Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSb2 by Materials Project

DyNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.25 Å) Dy–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2NiSb4 by Materials Project

Dy2NiSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Dy–Sb bond distances ranging from 3.21–3.42 Å. Ni2+ is bonded to four equivalent Sb2- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.48 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.06 Å. In the second Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent Dy3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗