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DOE OSTI2020

Materials Data on Dy2Mg by Materials Project

MgDy2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight Dy atoms. There are a spread of Mg–Dy bond distances ranging from 3.28–3.34 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Dy atoms. There are two shorter (3.56 Å) and two longer (3.59 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form a mixture of distorted face, edge, and corner-sharing DyDy10Mg2 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.68 Å) Dy–Dy bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe15Si2CN by Materials Project

Dy2Fe15Si2CN 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 Si, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.02–3.34 Å. The Dy–Si bond length is 3.06 Å. The Dy–C bond length is 2.51 Å. The Dy–N bond length is 2.43 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.61 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 Si, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. The Fe–Si bond length is 2.62 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 Si atom to form FeDy3Fe8Si cuboctahedra that share corners with eleven FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–Si bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.59 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy3Fe8Si cuboctahedra, edges with two equivalent FeDy3Fe8Si cuboctahedra, faces with ten FeDy3Fe8Si cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.60 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Si, and one C atom. The Fe–Fe bond length is 2.45 Å. Both Fe–Si bond lengths are 2.73 Å. The Fe–C bond length is 1.85 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Si, and one N atom. The Fe–Fe bond length is 2.46 Å. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Si bond lengths. The Fe–N bond length is 1.89 Å. In the ninth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe8Si2 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe8Si cuboctahedra. The corner-sharing octahedra tilt angles range from 24–29°. Both Fe–Si bond lengths are 2.79 Å. Si is bonded in a 12-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe8Si cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Si2 cuboctahedra, and faces with six FeDy2Fe8Si2 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 FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Si2 cuboctahedra, and faces with six FeDy2Fe8Si2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2In3Cu by Materials Project

Dy2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Dy–Cu bond lengths are 3.03 Å. There are a spread of Dy–In bond distances ranging from 3.14–3.67 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Dy–Cu bond lengths are 3.44 Å. There are a spread of Dy–In bond distances ranging from 3.14–3.67 Å. Cu is bonded in a 10-coordinate geometry to six Dy and four In atoms. There are three shorter (2.76 Å) and one longer (2.89 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Dy, three equivalent Cu, and one In atom. The In–In bond length is 3.21 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Dy and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Dy, one Cu, and three equivalent In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy6Al43Cr4 by Materials Project

Dy6Cr4Al43 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 Cr, and fifteen Al atoms. The Dy–Dy bond length is 3.40 Å. The Dy–Cr bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.57–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 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 2.74–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 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 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ta4Al43 by Materials Project

Dy6Ta4Al43 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 Ta, and fifteen Al atoms. The Dy–Dy bond length is 3.48 Å. The Dy–Ta bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 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 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Ta, 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 Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 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 AlTa2Al10 cuboctahedra and faces with two equivalent AlDy3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDySn by Materials Project

LiDySn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Dy and four Sn atoms. There are a spread of Li–Dy bond distances ranging from 3.12–3.42 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.24 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Dy and four Sn atoms. There are three shorter (3.17 Å) and three longer (3.49 Å) Li–Dy bond lengths. There are three shorter (2.74 Å) and one longer (2.91 Å) Li–Sn bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.38 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.19 Å) and three longer (3.37 Å) Dy–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Dy atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Rh)6 by Materials Project

Dy5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Rh6Sn17 framework. In the Dy5Rh6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Dy–Rh bond lengths are 3.56 Å. All Dy–Sn bond lengths are 3.47 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Dy–Rh bond lengths are 3.05 Å. There are a spread of Dy–Sn bond distances ranging from 2.91–3.41 Å. Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.82 Å) Rh–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 Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Pt4 by Materials Project

Dy5Pt4 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 to six Pt atoms to form a mixture of distorted edge, face, and corner-sharing DyPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Dy–Pt bond distances ranging from 2.90–3.04 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.94–3.63 Å. In the third Dy site, Dy is bonded to six Pt atoms to form a mixture of face and corner-sharing DyPt6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Dy–Pt bond distances ranging from 2.83–3.10 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Dy and one Pt atom. The Pt–Pt bond length is 2.80 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Dy atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Dy and one Pt atom.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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↗