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DOE OSTI2020

Materials Data on Dy12Co5Bi by Materials Project

Dy12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Dy–Co bond distances ranging from 2.87–3.24 Å. The Dy–Bi bond length is 3.61 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.67 Å) and two longer (2.84 Å) Dy–Co bond lengths. The Dy–Bi bond length is 3.43 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Dy–Co bond distances ranging from 2.67–3.35 Å. The Dy–Bi bond length is 3.39 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.35 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.20 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Dy atoms. Bi is bonded in a cuboctahedral geometry to twelve Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Co2Bi by Materials Project

Dy5Co2Bi 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 Co and two equivalent Bi atoms to form distorted DyCo4Bi2 octahedra that share corners with six equivalent DyCo4Bi2 octahedra, corners with sixteen equivalent DyCo3Bi2 square pyramids, and faces with eight equivalent DyCo3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Co bond lengths are 2.98 Å. Both Dy–Bi bond lengths are 3.36 Å. In the second Dy site, Dy is bonded to three equivalent Co and two equivalent Bi atoms to form distorted DyCo3Bi2 square pyramids that share corners with four equivalent DyCo4Bi2 octahedra, corners with twelve equivalent DyCo3Bi2 square pyramids, edges with seven equivalent DyCo3Bi2 square pyramids, faces with two equivalent DyCo4Bi2 octahedra, and a faceface with one DyCo3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 40–60°. There are one shorter (2.83 Å) and two longer (2.84 Å) Dy–Co bond lengths. Both Dy–Bi bond lengths are 3.32 Å. Co is bonded in a 8-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 Dy5CoBi2 by Materials Project

Dy5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 2.71 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Dy–Bi bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Dy–Co bond length is 2.70 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Dy–Bi bond lengths. In the third Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 3.05 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Dy–Bi bond lengths. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Dy–Co bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.37–3.60 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗