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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on DyNiBi by Materials Project

DyNiBi 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 Bi atoms. All Dy–Ni bond lengths are 2.81 Å. All Dy–Bi bond lengths are 3.25 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.81 Å. Bi is bonded in a distorted q6 geometry to six equivalent Dy and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NiBi)2 by Materials Project

Dy(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.25 Å) and four longer (3.58 Å) Dy–Ni bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.41–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Bi atoms. There are one shorter (2.51 Å) and four longer (2.67 Å) Ni–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Dy and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ni2Bi by Materials Project

Dy5Ni2Bi 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 four equivalent Ni and two equivalent Bi atoms to form distorted DyNi4Bi2 octahedra that share corners with six equivalent DyNi4Bi2 octahedra, corners with sixteen equivalent DyNi3Bi2 trigonal bipyramids, and faces with eight equivalent DyNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 3.00 Å. Both Dy–Bi bond lengths are 3.40 Å. In the second Dy site, Dy is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted DyNi3Bi2 trigonal bipyramids that share corners with four equivalent DyNi4Bi2 octahedra, corners with twelve equivalent DyNi3Bi2 trigonal bipyramids, edges with seven equivalent DyNi3Bi2 trigonal bipyramids, faces with two equivalent DyNi4Bi2 octahedra, and a faceface with one DyNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. There are two shorter (2.86 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Bi bond lengths are 3.30 Å. Ni is bonded in a 9-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ni3Bi8 by Materials Project

Dy4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ni and eight Bi atoms to form a mixture of distorted edge, face, and corner-sharing DyNi4Bi8 cuboctahedra. All Dy–Ni bond lengths are 3.12 Å. There are four shorter (3.30 Å) and four longer (3.41 Å) Dy–Bi bond lengths. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Dy–Ni bond lengths are 3.11 Å. There are a spread of Dy–Bi bond distances ranging from 3.32–3.42 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.62 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Dy and two equivalent Ni atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Dy and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.22 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Dy and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗