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DOE OSTI2020

Materials Data on Dy5(SiB4)2 by Materials Project

Dy5Si2B8 crystallizes in the tetragonal P4/mbm 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 B and three equivalent Si atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.97 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing DySi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Dy–B bond lengths are 2.73 Å. All Dy–Si bond lengths are 2.91 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Dy and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Dy and three B atoms. The B–B bond length is 1.84 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Dy and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Dy and one Si atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2GaCu3 by Materials Project

Dy2Cu3Ga 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 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.94–3.16 Å. There are one shorter (3.01 Å) and two longer (3.14 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.94–3.15 Å. There are two shorter (3.01 Å) and one longer (3.05 Å) Dy–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. There are two shorter (2.50 Å) and one longer (2.76 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.53 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, two Cu, and two equivalent Ga atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–Ga bond lengths are 2.48 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. The Cu–Ga bond length is 2.72 Å. Ga is bonded in a 10-coordinate geometry to six Dy and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMnGa by Materials Project

DyMnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are two shorter (3.23 Å) and four longer (3.28 Å) Dy–Mn bond lengths. There are one shorter (2.94 Å) and four longer (2.97 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are a spread of Dy–Mn bond distances ranging from 3.22–3.29 Å. There are a spread of Dy–Ga bond distances ranging from 2.94–2.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two equivalent Mn, and four Ga atoms. Both Mn–Mn bond lengths are 2.94 Å. There are two shorter (2.68 Å) and two longer (2.77 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two Mn, and four Ga atoms. The Mn–Mn bond length is 2.93 Å. There are two shorter (2.67 Å) and two longer (2.77 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Dy and three Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Dy and six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Nb4Al43 by Materials Project

Dy6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Nb, and fifteen Al atoms. The Dy–Dy bond length is 3.47 Å. The Dy–Nb bond length is 3.51 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbDy2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Dy and ten Al atoms to form distorted NbDy2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Nb, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbDy2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlDy3Al9 cuboctahedra, and faces with three equivalent NbDy2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2CuAg3 by Materials Project

Dy2Ag3Cu is Titanium Disilicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted q6 geometry to six Ag and four equivalent Cu atoms. There are a spread of Dy–Ag bond distances ranging from 2.86–3.07 Å. All Dy–Cu bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a distorted q6 geometry to nine Ag and one Cu atom. There are four shorter (3.03 Å) and five longer (3.08 Å) Dy–Ag bond lengths. The Dy–Cu bond length is 2.97 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to five Dy and four equivalent Ag atoms. All Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to five Dy and four equivalent Cu atoms. All Ag–Cu bond lengths are 3.00 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to five Dy, four equivalent Ag, and one Cu atom. The Ag–Cu bond length is 3.00 Å. Cu is bonded in a 10-coordinate geometry to five Dy and five Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3DyFe34 by Materials Project

DyPr3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.02–3.28 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.29 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.31 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.30 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.66 Å. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.67 Å. In the eleventh Fe site, Fe is bonded to one Dy, one Pr, and ten Fe atoms to form a mixture of face, edge, and corner-sharing FePrDyFe10 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of face, edge, and corner-sharing FePr2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the thirteenth Fe site, Fe is bonded to one Dy, one Pr, and ten Fe atoms to form FePrDyFe10 cuboctahedra that share corners with fourteen FePr2DyFe9 cuboctahedra, edges with six FePr2DyFe9 cuboctahedra, and faces with ten FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.47 Å. In the fourteenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of face, edge, and corner-sharing FePr2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fifteenth Fe site, Fe is bonded to one Dy, two Pr, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr2DyFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the sixteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the seventeenth Fe site, Fe is bonded to one Dy, two equivalent Pr, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr2DyFe9 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded to one Dy, two Pr, and nine Fe atoms to form FePr2DyFe9 cuboctahedra that share corners with fifteen FePr2DyFe9 cuboctahedra, edges with eight FePrDy2Fe9 cuboctahedra, and faces with fourteen FePr2DyFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to one Dy, two Pr, and nine Fe atoms to form FePr2DyFe9 cuboctahedra that share corners with seventeen FePr2DyFe9 cuboctahedra, edges with eight FePrDy2Fe9 cuboctahedra, and faces with ten FePr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to two equivalent Dy, one Pr, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePrDy2Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with seventeen FePr2DyFe9 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with twelve FePr3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Mg by Materials Project

MgDy3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Dy atoms. All Mg–Dy bond lengths are 3.38 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Mg and eight Dy atoms to form a mixture of edge, corner, and face-sharing DyDy8Mg4 cuboctahedra. There are four shorter (3.50 Å) and four longer (3.55 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to twelve Dy atoms to form DyDy12 cuboctahedra that share corners with four equivalent DyDy12 cuboctahedra, edges with sixteen equivalent DyDy8Mg4 cuboctahedra, and faces with sixteen DyDy8Mg4 cuboctahedra. All Dy–Dy bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Os)6 by Materials Project

Dy5Os6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Os6Sn17 framework. In the Dy5Os6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Os and twelve equivalent Sn atoms. All Dy–Os bond lengths are 3.55 Å. All Dy–Sn bond lengths are 3.46 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Os and ten Sn atoms. All Dy–Os bond lengths are 3.03 Å. There are a spread of Dy–Sn bond distances ranging from 2.95–3.37 Å. Os is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.68 Å) and two longer (2.83 Å) Os–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMnGa by Materials Project

DyMnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Dy–Mn bond distances ranging from 2.94–3.26 Å. There are a spread of Dy–Ga bond distances ranging from 2.94–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are four shorter (2.91 Å) and two longer (3.13 Å) Dy–Mn bond lengths. There are one shorter (3.04 Å) and four longer (3.33 Å) Dy–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Dy, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.78 Å. Both Mn–Ga bond lengths are 2.73 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Dy, two equivalent Mn, and four Ga atoms. There are two shorter (2.59 Å) and two longer (3.04 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Dy, two equivalent Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Dy, three Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe15Co2CN by Materials Project

Dy2Fe15Co2CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to eight Fe, one Co, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.07–3.35 Å. The Dy–Co bond length is 3.11 Å. The Dy–C bond length is 2.51 Å. The Dy–N bond length is 2.44 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, one Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. The Fe–Co bond length is 2.65 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, one Co, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. The Fe–Co bond length is 2.65 Å. The Fe–N bond length is 1.93 Å. In the third Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Co atom to form distorted FeDy3Fe8Co cuboctahedra that share corners with eleven FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.63 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form distorted FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy2Fe8Co2 cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form distorted FeDy2Fe8Co2 cuboctahedra that share corners with fourteen FeDy3Fe8Co cuboctahedra, edges with two equivalent FeDy3Fe8Co cuboctahedra, faces with ten FeDy3Fe8Co cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.66 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, and one C atom. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Fe–Co bond lengths. The Fe–C bond length is 1.84 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, and one N atom. The Fe–Fe bond length is 2.46 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Fe–Co bond lengths. The Fe–N bond length is 1.88 Å. In the ninth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe8Co2 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe8Co cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Co bond lengths. Co is bonded in a 1-coordinate geometry to one Dy, twelve Fe, and one Co atom. The Co–Co bond length is 2.34 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe8Co cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Co2 cuboctahedra, and faces with six FeDy2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Co2 cuboctahedra, and faces with six FeDy2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11(Ni10C)6 by Materials Project

Dy11(Ni10C)6 crystallizes in the cubic Im-3m 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 fifteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.83–2.98 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Dy–Ni bond lengths. Both Dy–C bond lengths are 2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Dy and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Dy and twelve Ni atoms. There are four shorter (2.57 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Dy, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.50 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Dy and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiDy3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.37 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Dy and five Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyAl3 by Materials Project

Al3Dy crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with six equivalent AlDy4Al8 cuboctahedra, and faces with eight DyAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent AlDy4Al8 cuboctahedra, corners with nine DyAl12 cuboctahedra, and faces with seven DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 3.02–3.06 Å. In the third Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with twelve DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with three equivalent AlDy4Al8 cuboctahedra, and faces with six DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 2.97–3.06 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, corners with six equivalent AlDy4Al8 cuboctahedra, edges with four equivalent AlDy4Al8 cuboctahedra, edges with six DyAl12 cuboctahedra, faces with four DyAl12 cuboctahedra, and faces with four equivalent AlDy4Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. Both Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySn3 by Materials Project

DySn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Sn atoms to form DySn12 cuboctahedra that share corners with four equivalent DySn12 cuboctahedra, corners with two equivalent SnDy4Sn square pyramids, and faces with four equivalent DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.14–3.47 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.15–3.35 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Dy and one Sn atom to form distorted SnDy4Sn square pyramids that share corners with two equivalent DySn12 cuboctahedra, corners with four equivalent SnDy4Sn square pyramids, and edges with four equivalent SnDy4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Dy and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.30 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Dy and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Al43W4 by Materials Project

Dy6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one W, and fifteen Al atoms. The Dy–Dy bond length is 3.44 Å. The Dy–W bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Dy and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy, two W, and three equivalent Al atoms. There are one shorter (2.77 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Al43Mo4 by Materials Project

Dy6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Mo, and fifteen Al atoms. The Dy–Dy bond length is 3.42 Å. The Dy–Mo bond length is 3.50 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa3 by Materials Project

DyGa3 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 twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.10 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.06–3.10 Å. In the third Dy site, Dy is bonded to twelve Ga atoms to form a mixture of distorted face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.01–3.11 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.77 Å) and four longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Dy and four Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2As7Rh12 by Materials Project

Dy2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six equivalent Rh and six equivalent As atoms to form distorted DyAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent DyAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Dy–Rh bond lengths. All Dy–As bond lengths are 3.11 Å. In the second Dy site, Dy is bonded to six equivalent Rh and six equivalent As atoms to form distorted DyAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent DyAs6Rh6 cuboctahedra. All Dy–Rh bond lengths are 3.15 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Dy–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.61 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four DyAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one DyAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four DyAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one DyAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga3Co by Materials Project

Dy2CoGa3 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 12-coordinate geometry to three equivalent Co and nine Ga atoms. There are two shorter (3.13 Å) and one longer (3.29 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.24 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to three equivalent Co and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.41 Å. Co is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.73 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Co, and three Ga atoms. There are two shorter (2.60 Å) and one longer (2.93 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Co, and three Ga atoms.

36 MATERIALS SCIENCE↗