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DOE OSTI2020

Materials Data on Dy5(Ge5Rh2)2 by Materials Project

Dy5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Dy–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight Ge atoms to form face-sharing DyGe8Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.12 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Dy–Rh bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.25–3.34 Å. Rh is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe14B by Materials Project

Dy2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.35 Å. The Dy–B bond length is 2.86 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. Both Dy–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with three FeDy3Fe9 cuboctahedra, and faces with twelve FeDy2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.40 Å. In the third Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 trigonal bipyramids that share corners with three DyO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.37 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.58 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.91 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.63 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent DyO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Dy–O bond distances ranging from 2.17–2.40 Å. In the ninth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.52 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.73 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.73 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.85 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Dy–O bond distances ranging from 2.24–2.50 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.70 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent DyO6 octahedra, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one DyO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with seven ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sn11 by Materials Project

Dy5Sn11 is Zirconium Disilicide-like structured and 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 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.44 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.50 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of face and corner-sharing DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.13–3.39 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.13 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. Both Sn–Sn bond lengths are 3.36 Å. In the sixth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Dy and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga3Fe14 by Materials Project

Dy2Fe14Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.90–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Ga bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Ga atoms to form FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the second Fe site, Fe is bonded to three Dy, seven Fe, and two equivalent Ga atoms to form distorted FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. Both Fe–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four equivalent GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four equivalent FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDyNi2 by Materials Project

DyGdNi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.94 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.95 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.95 Å. In the third Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.95 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Dy, one Gd, and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to one Dy, six Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, four Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.59 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to four Dy, three Gd, and two equivalent Ni atoms. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy, five Gd, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al2Fe15 by Materials Project

Dy2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. Both Dy–Al bond lengths are 2.95 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. The Fe–Al bond length is 2.62 Å. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-two FeDy3AlFe8 cuboctahedra, edges with ten FeDy2Al2Fe8 cuboctahedra, and faces with eighteen FeDy3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.57 Å. In the fifth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the seventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 3-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7C2I12O by Materials Project

Dy7C2OI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.05–3.44 Å. In the second Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share an edgeedge with one DyCI5 octahedra and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.21 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.46 Å. In the third Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.04–3.47 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyC2I5 pentagonal bipyramids, an edgeedge with one DyCI5 octahedra, and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.22 Å. There are a spread of Dy–I bond distances ranging from 2.96–3.35 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. Both Dy–C bond lengths are 2.50 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–I bond distances ranging from 3.01–3.29 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Dy–C bond lengths. The Dy–O bond length is 2.26 Å. There are a spread of Dy–I bond distances ranging from 2.99–3.28 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. Both Dy–O bond lengths are 2.20 Å. There are a spread of Dy–I bond distances ranging from 3.22–3.30 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share a cornercorner with one IDy4 trigonal pyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one IDy4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded to four Dy3+ atoms to form distorted IDy4 trigonal pyramids that share a cornercorner with one ODy4 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Dy3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Si2Ni by Materials Project

Dy3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Dy–Ni bond lengths. There are a spread of Dy–Si bond distances ranging from 2.96–3.03 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.17 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Dy–Ni bond lengths are 2.82 Å. There are a spread of Dy–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NiPd2 by Materials Project

Dy3Pd2Ni crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to five Pd and two equivalent Ni atoms. There are a spread of Dy–Pd bond distances ranging from 2.91–3.04 Å. Both Dy–Ni bond lengths are 2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Pd and one Ni atom. There are a spread of Dy–Pd bond distances ranging from 2.87–3.01 Å. The Dy–Ni bond length is 2.92 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to three equivalent Pd and four equivalent Ni atoms. There are one shorter (2.93 Å) and two longer (2.99 Å) Dy–Pd bond lengths. There are a spread of Dy–Ni bond distances ranging from 2.91–2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. Both Pd–Ni bond lengths are 2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5P12Ir19 by Materials Project

Dy5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.11 Å) and three longer (3.21 Å) Dy–Ir bond lengths. All Dy–P bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Dy–Ir bond distances ranging from 3.08–3.41 Å. There are a spread of Dy–P bond distances ranging from 2.96–3.05 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.87 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Dy, six Ir, and four P atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.41 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.45 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sn5Rh3 by Materials Project

Dy2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Dy–Rh bond lengths are 3.28 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.20 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Dy–Rh bond distances ranging from 2.86–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.14–3.38 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NiGe2 by Materials Project

Dy3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Ge bond distances ranging from 2.98–3.19 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Dy–Ni bond lengths are 2.80 Å. There are a spread of Dy–Ge bond distances ranging from 2.99–3.62 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Dy–Ni bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.99–3.08 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al5Fe12 by Materials Project

Dy2Fe12Al5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.89–3.29 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.19 Å. There are a spread of Dy–Al bond distances ranging from 2.95–3.24 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. There are two shorter (2.49 Å) and one longer (2.69 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are two shorter (2.49 Å) and one longer (2.69 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Dy, nine Fe, and four Al atoms. There are one shorter (2.45 Å) and three longer (2.62 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Al atoms. In the third Al site, Al is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted face-sharing AlDy2Al2Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4In(NiGe2)2 by Materials Project

Dy4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent In, and five Ge atoms. There are one shorter (2.98 Å) and two longer (3.31 Å) Dy–Ni bond lengths. Both Dy–In bond lengths are 3.35 Å. There are a spread of Dy–Ge bond distances ranging from 2.92–3.08 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Dy–Ni bond lengths. Both Dy–In bond lengths are 3.41 Å. There are a spread of Dy–Ge bond distances ranging from 2.97–3.29 Å. Ni is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.57 Å. In is bonded to eight Dy and four Ge atoms to form face-sharing InDy8Ge4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.14 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Bi3 by Materials Project

Dy5Bi3 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 five Bi atoms to form distorted DyBi5 trigonal bipyramids that share corners with six equivalent DyBi6 octahedra, corners with four equivalent DyBi5 square pyramids, edges with two equivalent DyBi6 octahedra, an edgeedge with one DyBi5 square pyramid, edges with two equivalent DyBi5 trigonal bipyramids, and a faceface with one DyBi5 square pyramid. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Dy–Bi bond distances ranging from 3.14–3.38 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Dy–Bi bond distances ranging from 3.11–3.51 Å. In the third Dy site, Dy is bonded to five Bi atoms to form distorted DyBi5 square pyramids that share corners with five equivalent DyBi6 octahedra, corners with four equivalent DyBi5 trigonal bipyramids, an edgeedge with one DyBi6 octahedra, edges with two equivalent DyBi5 square pyramids, an edgeedge with one DyBi5 trigonal bipyramid, a faceface with one DyBi6 octahedra, and a faceface with one DyBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Dy–Bi bond distances ranging from 3.19–3.26 Å. In the fourth Dy site, Dy is bonded to six Bi atoms to form distorted DyBi6 octahedra that share corners with five equivalent DyBi5 square pyramids, corners with six equivalent DyBi5 trigonal bipyramids, an edgeedge with one DyBi5 square pyramid, edges with two equivalent DyBi5 trigonal bipyramids, faces with two equivalent DyBi6 octahedra, and a faceface with one DyBi5 square pyramid. There are a spread of Dy–Bi bond distances ranging from 3.13–3.45 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4InRh by Materials Project

Dy4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Dy–Rh bond lengths are 2.82 Å. Both Dy–In bond lengths are 3.50 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Dy–Rh bond lengths are 3.48 Å. Both Dy–In bond lengths are 3.24 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Dy–Rh bond lengths are 2.84 Å. All Dy–In bond lengths are 3.44 Å. Rh is bonded in a 6-coordinate geometry to nine Dy atoms. In is bonded in a 12-coordinate geometry to nine Dy and three equivalent In atoms. All In–In bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CdCo by Materials Project

Dy4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Dy–Co bond lengths are 2.77 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 2.75 Å. Both Dy–Cd bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 3.42 Å. Both Dy–Cd bond lengths are 3.23 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗