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DOE OSTI2020

Materials Data on NdDy3 by Materials Project

Dy3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with four equivalent NdDy12 cuboctahedra, corners with fourteen DyNd4Dy8 cuboctahedra, edges with six equivalent NdDy12 cuboctahedra, edges with twelve DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with sixteen DyNd4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.55–3.67 Å. There are two shorter (3.57 Å) and two longer (3.64 Å) Dy–Nd bond lengths. In the second Dy site, Dy is bonded to eight Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with four equivalent NdDy12 cuboctahedra, corners with fourteen DyNd4Dy8 cuboctahedra, edges with six equivalent NdDy12 cuboctahedra, edges with twelve DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with sixteen DyNd4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.55–3.67 Å. There are two shorter (3.57 Å) and two longer (3.64 Å) Dy–Nd bond lengths. In the third Dy site, Dy is bonded to eight Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with four equivalent NdDy12 cuboctahedra, corners with fourteen DyNd4Dy8 cuboctahedra, edges with six equivalent NdDy12 cuboctahedra, edges with twelve DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with sixteen DyNd4Dy8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.64 Å) Dy–Nd bond lengths. Nd is bonded to twelve Dy atoms to form NdDy12 cuboctahedra that share corners with six equivalent NdDy12 cuboctahedra, corners with twelve DyNd4Dy8 cuboctahedra, edges with eighteen DyNd4Dy8 cuboctahedra, faces with eight equivalent NdDy12 cuboctahedra, and faces with twelve DyNd4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaDy3 by Materials Project

NaDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Dy atoms to form NaDy12 cuboctahedra that share corners with six equivalent NaDy12 cuboctahedra, corners with twelve DyNa4Dy8 cuboctahedra, edges with eighteen DyNa4Dy8 cuboctahedra, faces with eight equivalent NaDy12 cuboctahedra, and faces with twelve DyNa4Dy8 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.59 Å) Na–Dy bond lengths. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.54–3.64 Å. In the second Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.54–3.64 Å. In the third Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.54 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy8In3Co by Materials Project

Dy8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Dy–Co bond length is 2.85 Å. There are two shorter (3.27 Å) and two longer (3.80 Å) Dy–In bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Dy–Co bond length is 2.85 Å. There are a spread of Dy–In bond distances ranging from 3.09–3.76 Å. In the third Dy site, Dy is bonded to one Co and three equivalent In atoms to form distorted corner-sharing DyIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. The Dy–Co bond length is 2.70 Å. All Dy–In bond lengths are 3.21 Å. In the fourth Dy site, Dy is bonded to six equivalent In atoms to form distorted DyIn6 octahedra that share corners with six equivalent DyIn3Co tetrahedra and faces with two equivalent DyIn6 octahedra. There are three shorter (3.40 Å) and three longer (3.46 Å) Dy–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Dy atoms. In is bonded in a 11-coordinate geometry to eleven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy8Ga3Co by Materials Project

Dy8CoGa3 crystallizes in the hexagonal P6_3mc 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 three equivalent Ga atoms to form distorted DyGa3Co trigonal pyramids that share a cornercorner with one DyGa6 octahedra, corners with two equivalent DyGa3Co tetrahedra, corners with eight equivalent DyGa3Co trigonal pyramids, an edgeedge with one DyGa6 octahedra, an edgeedge with one DyGa3Co tetrahedra, and a faceface with one DyGa6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Dy–Co bond length is 2.83 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to one Co and three equivalent Ga atoms to form distorted DyGa3Co tetrahedra that share corners with six equivalent DyGa6 octahedra, corners with six equivalent DyGa3Co trigonal pyramids, and edges with three equivalent DyGa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–46°. The Dy–Co bond length is 2.65 Å. All Dy–Ga bond lengths are 3.09 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to one Co and two equivalent Ga atoms. The Dy–Co bond length is 2.79 Å. Both Dy–Ga bond lengths are 3.17 Å. In the fourth Dy site, Dy is bonded to six equivalent Ga atoms to form distorted DyGa6 octahedra that share corners with six equivalent DyGa3Co tetrahedra, corners with three equivalent DyGa3Co trigonal pyramids, edges with three equivalent DyGa3Co trigonal pyramids, faces with two equivalent DyGa6 octahedra, and faces with three equivalent DyGa3Co trigonal pyramids. There are three shorter (3.25 Å) and three longer (3.40 Å) Dy–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Dy atoms. Ga is bonded in a 11-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy11Ge10 by Materials Project

Dy11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.27 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.80–3.47 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.92–3.11 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.89–3.36 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Dy atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy9(SbO)5 by Materials Project

Dy9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.14 Å) and four longer (3.16 Å) Dy–Sb bond lengths. The Dy–O bond length is 2.34 Å. In the second Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Dy–Sb bond distances ranging from 3.09–3.18 Å. The Dy–O bond length is 2.28 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.31 Å) and one longer (3.38 Å) Dy–Sb bond lengths. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to seven Dy atoms. In the second Sb site, Sb is bonded to five Dy atoms to form SbDy5 square pyramids that share corners with four equivalent ODy4 tetrahedra and a cornercorner with one ODy5 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O is bonded to five Dy atoms to form distorted ODy5 trigonal bipyramids that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, and edges with four equivalent ODy4 tetrahedra. In the second O site, O is bonded to four Dy atoms to form ODy4 tetrahedra that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, a cornercorner with one ODy5 trigonal bipyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ni7Sn3 by Materials Project

Dy2Ni7Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to eight Ni and six Sn atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–3.39 Å. There are a spread of Dy–Sn bond distances ranging from 3.17–3.30 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to ten Ni and six Sn atoms. There are a spread of Dy–Ni bond distances ranging from 2.93–3.47 Å. There are a spread of Dy–Sn bond distances ranging from 3.27–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Dy, one Ni, and four Sn atoms. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.69 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Dy, seven Ni, and three Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.88 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 11-coordinate geometry to two Dy, five Ni, and four Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.53 Å. There are a spread of Ni–Sn bond distances ranging from 2.57–3.01 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Dy, four Ni, and three Sn atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to two equivalent Dy, six Ni, and three Sn atoms. There are two shorter (2.61 Å) and one longer (2.81 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and eight Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and eight Ni atoms. In the third Sn site, Sn is bonded to four Dy and eight Ni atoms to form a mixture of distorted face and corner-sharing SnDy4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy5Sn13 by Materials Project

Dy5Sn13 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 3.21–3.52 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 3.19–3.45 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of corner and face-sharing DySn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.39 Å) Dy–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. There are one shorter (2.92 Å) and four longer (3.14 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.14 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the sixth 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 seventh 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 DyFe2Co2B by Materials Project

DyFe2Co2B crystallizes in the monoclinic Cm 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 six Fe atoms. All Dy–Fe bond lengths are 2.92 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six B atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.89–2.93 Å. There are four shorter (2.91 Å) and two longer (2.94 Å) Dy–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, two Fe, and two B atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. There are three shorter (2.44 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. There are three shorter (2.44 Å) and one longer (2.48 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6GaNi2 by Materials Project

Dy6Ni2Ga 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 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.79 Å) and one longer (3.20 Å) Dy–Ni bond lengths. There are one shorter (3.01 Å) and one longer (3.23 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.70 Å) and two longer (2.88 Å) Dy–Ni bond lengths. The Dy–Ga bond length is 3.35 Å. In the third Dy site, Dy is bonded in a 5-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.92 Å) and one longer (3.13 Å) Dy–Ni bond lengths. There are one shorter (3.16 Å) and one longer (3.64 Å) Dy–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Dy and one Ni atom. The Ni–Ni bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Dy and one Ni atom. The Ni–Ni bond length is 2.42 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Dy atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Dy atoms.

36 MATERIALS SCIENCE↗
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 Dy6Cl13 by Materials Project

Dy6Cl13 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted corner and edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.88 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.71–2.93 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.08 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms. In the third Cl site, Cl is bonded to four equivalent Dy atoms to form a mixture of corner and edge-sharing ClDy4 tetrahedra. In the fourth Cl site, Cl is bonded to four Dy atoms to form a mixture of corner and edge-sharing ClDy4 tetrahedra. In the fifth Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the sixth Cl site, Cl is bonded to four Dy atoms to form a mixture of distorted corner and edge-sharing ClDy4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe6Co8B by Materials Project

Dy2Fe6Co8B 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 6-coordinate geometry to eight Fe and eight Co atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.13 Å. There are a spread of Dy–Co bond distances ranging from 2.94–3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (2.99 Å) and two longer (3.33 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.98–3.19 Å. The Dy–B bond length is 2.81 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Dy, four equivalent Fe, and four equivalent Co atoms to form distorted FeDy4Fe4Co4 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with eight equivalent CoDy3Fe3Co6 cuboctahedra, and faces with four equivalent CoDy3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Co bond lengths are 2.42 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Dy, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.71 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.05 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.39–2.70 Å. The Fe–B bond length is 2.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Dy, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.74 Å. In the second Co site, Co is bonded to three Dy, three Fe, and six Co atoms to form distorted CoDy3Fe3Co6 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with four equivalent CoDy3Fe3Co6 cuboctahedra, an edgeedge with one CoDy3Fe3Co6 cuboctahedra, faces with two equivalent FeDy4Fe4Co4 cuboctahedra, and faces with two equivalent CoDy3Fe3Co6 cuboctahedra. There are two shorter (2.33 Å) and one longer (2.41 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Dy, four Fe, and six Co atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy6InCo2 by Materials Project

Dy6Co2In 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 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.80 Å) and one longer (3.21 Å) Dy–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.33 Å) Dy–In bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.91 Å) and one longer (3.22 Å) Dy–Co bond lengths. There are one shorter (3.23 Å) and one longer (3.64 Å) Dy–In bond lengths. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.74 Å) and two longer (2.86 Å) Dy–Co bond lengths. The Dy–In bond length is 3.42 Å. There are two 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 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Dy atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy6Co2Sn by Materials Project

Dy6Co2Sn 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 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.20 Å) Dy–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.34 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.91 Å) and one longer (3.12 Å) Dy–Co bond lengths. There are one shorter (3.22 Å) and one longer (3.65 Å) Dy–Sn bond lengths. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.74 Å) and two longer (2.88 Å) Dy–Co bond lengths. The Dy–Sn bond length is 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Dy atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Dy atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyGePd by Materials Project

DyPdGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.12 Å) and two longer (3.20 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.04 Å) Dy–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.55 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3SOF5 by Materials Project

Dy3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Dy–S bond lengths are 2.88 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.33–2.43 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Dy–S bond lengths are 2.87 Å. The Dy–O bond length is 2.24 Å. There are a spread of Dy–F bond distances ranging from 2.29–2.50 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Dy–S bond lengths are 2.88 Å. The Dy–O bond length is 2.26 Å. There are a spread of Dy–F bond distances ranging from 2.28–2.45 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Dy–S bond lengths are 3.00 Å. Both Dy–O bond lengths are 2.30 Å. There are a spread of Dy–F bond distances ranging from 2.30–2.45 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Dy–S bond lengths are 2.86 Å. There are a spread of Dy–F bond distances ranging from 2.30–2.39 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Dy–S bond lengths are 2.99 Å. Both Dy–O bond lengths are 2.30 Å. There are a spread of Dy–F bond distances ranging from 2.29–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Dy3+, two O2-, and ten F1- atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.08–3.25 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Dy3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.09 Å. There are a spread of S–F bond distances ranging from 3.05–3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ and three S2- atoms to form ODy4S3 tetrahedra that share corners with three equivalent ODy4S3 tetrahedra, corners with seven FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, a faceface with one ODy4S3 tetrahedra, and faces with three FDy4S3 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ and three S2- atoms to form distorted ODy4S3 tetrahedra that share corners with three equivalent ODy4S3 tetrahedra, corners with seven FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, a faceface with one ODy4S3 tetrahedra, and faces with three FDy4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with four FDy4S3 tetrahedra, corners with six ODy4S3 tetrahedra, edges with six FDy4S3 tetrahedra, faces with two ODy4S3 tetrahedra, and faces with two equivalent FDy4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with two equivalent ODy4S3 tetrahedra, corners with eight FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, faces with two equivalent ODy4S3 tetrahedra, and faces with two FDy4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with two equivalent ODy4S3 tetrahedra, corners with eight FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, faces with two equivalent ODy4S3 tetrahedra, and faces with two FDy4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with four ODy4S3 tetrahedra, corners with six FDy4S3 tetrahedra, edges with two equivalent FDy4S3 tetrahedra, edges with four ODy4S3 tetrahedra, and faces with four FDy4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Ge5Ir2)2 by Materials Project

Dy5(Ir2Ge5)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 Ir and twelve Ge atoms. All Dy–Ir bond lengths are 3.22 Å. There are eight shorter (2.99 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Ir and eight Ge atoms to form face-sharing DyGe8Ir4 cuboctahedra. All Dy–Ir bond lengths are 3.13 Å. There are a spread of Dy–Ge bond distances ranging from 2.94–3.09 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Dy–Ir bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.29–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.58 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 Ir, 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 Ir, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗