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DOE OSTI2020

Materials Data on Dy2NiAs2 by Materials Project

Dy2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 3.04 Å. There are three shorter (2.90 Å) and three longer (3.04 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent As atoms. All Ni–As bond lengths are 2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Dy atoms to form edge-sharing AsDy6 octahedra.

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Materials Data on DyInCu by Materials Project

DyCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.33 Å) Dy–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Cu atoms.

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Materials Data on Dy2(Ga3Ir)3 by Materials Project

Dy2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.01–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.65 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Dy, three Ir, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyClO2 by Materials Project

DyO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.71 Å. There are two shorter (2.78 Å) and one longer (2.95 Å) Dy–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Dy atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and two equivalent O atoms. Both O–O bond lengths are 1.89 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms.

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Materials Data on Dy6Al7Cu16 by Materials Project

Dy6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.93 Å) and four longer (3.05 Å) Dy–Cu bond lengths. All Dy–Al bond lengths are 3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Dy, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.68 Å. There are one shorter (2.59 Å) and three longer (2.69 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.67 Å. All Cu–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Dy and eight Cu atoms to form a mixture of distorted corner and face-sharing AlDy4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3Al by Materials Project

Dy3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Al atoms to form DyDy8Al4 cuboctahedra that share corners with twelve equivalent DyDy8Al4 cuboctahedra, edges with eight equivalent AlDy12 cuboctahedra, edges with sixteen equivalent DyDy8Al4 cuboctahedra, faces with four equivalent AlDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Al4 cuboctahedra. All Dy–Dy bond lengths are 3.36 Å. All Dy–Al bond lengths are 3.36 Å. Al is bonded to twelve equivalent Dy atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent AlDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Al4 cuboctahedra, faces with six equivalent AlDy12 cuboctahedra, and faces with twelve equivalent DyDy8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy9Al5Se21 by Materials Project

Dy9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–3.19 Å. In the third Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share a cornercorner with one AlSe6 octahedra, corners with three DySe7 pentagonal bipyramids, corners with two AlSe4 tetrahedra, an edgeedge with one AlSe6 octahedra, and an edgeedge with one AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Dy–Se bond distances ranging from 2.89–3.18 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.26 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.16 Å. In the sixth Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share a cornercorner with one AlSe6 octahedra, corners with three DySe7 pentagonal bipyramids, corners with two AlSe4 tetrahedra, an edgeedge with one AlSe6 octahedra, and an edgeedge with one AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Dy–Se bond distances ranging from 2.90–3.08 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two DySe7 pentagonal bipyramids and an edgeedge with one DySe7 pentagonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.40 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two DySe7 pentagonal bipyramids and an edgeedge with one DySe7 pentagonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.40 Å. In the third Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with three equivalent DySe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted AlSe6 octahedra that share edges with three equivalent DySe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.46 Å) and three longer (2.80 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted AlSe6 octahedra that share edges with three equivalent DySe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.45 Å) and three longer (2.81 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with three equivalent DySe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Al–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Dy3+ and one Al3+ atom to form distorted SeDy3Al tetrahedra that share corners with three SeDy3Al2 square pyramids and corners with three SeDy3Al trigonal pyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and one Al3+ atom to form distorted SeDy3Al tetrahedra that share corners with three SeDy3Al2 square pyramids and corners with three SeDy3Al trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded to three Dy3+ and two Al3+ atoms to form distorted SeDy3Al2 square pyramids that share corners with three SeDy3Al tetrahedra, a cornercorner with one SeDy3Al trigonal pyramid, edges with two equivalent SeDy3Al trigonal pyramids, and faces with two equivalent SeDy3Al2 square pyramids. In the eleventh Se2- site, Se2- is bonded to three Dy3+ and one Al3+ atom to form distorted SeDy3Al trigonal pyramids that share a cornercorner with one SeDy3Al2 square pyramid, corners with three SeDy3Al tetrahedra, edges with two equivalent SeDy3Al2 square pyramids, and edges with two equivalent SeDy3Al trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Dy3+ and two Al3+ atoms to form distorted SeDy3Al2 square pyramids that share corners with three SeDy3Al tetrahedra, a cornercorner with one SeDy3Al trigonal pyramid, edges with two equivalent SeDy3Al trigonal pyramids, and faces with two equivalent SeDy3Al2 square pyramids. In the thirteenth Se2- site, Se2- is bonded to three Dy3+ and one Al3+ atom to form distorted SeDy3Al trigonal pyramids that share a cornercorner with one SeDy3Al2 square pyramid, corners with three SeDy3Al tetrahedra, edges with two equivalent SeDy3Al2 square pyramids, and edges with two equivalent SeDy3Al trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on DyAlNi4 by Materials Project

DyNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.91 Å) and twelve longer (3.17 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Dy, six equivalent Ni, and three equivalent Al atoms to form NiDy3Al3Ni6 cuboctahedra that share corners with nine equivalent AlDy3Ni9 cuboctahedra, corners with twelve equivalent NiDy4Al2Ni6 cuboctahedra, edges with six equivalent NiDy3Al3Ni6 cuboctahedra, faces with three equivalent AlDy3Ni9 cuboctahedra, and faces with twenty NiDy3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.91 Å. In the second Ni site, Ni is bonded to four equivalent Dy, six Ni, and two equivalent Al atoms to form distorted NiDy4Al2Ni6 cuboctahedra that share corners with four equivalent AlDy3Ni9 cuboctahedra, corners with twenty NiDy3Al3Ni6 cuboctahedra, edges with ten equivalent NiDy4Al2Ni6 cuboctahedra, faces with six equivalent AlDy3Ni9 cuboctahedra, and faces with sixteen NiDy3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.43 Å. Al is bonded to three equivalent Dy and nine Ni atoms to form distorted AlDy3Ni9 cuboctahedra that share corners with twenty-one NiDy3Al3Ni6 cuboctahedra, edges with six equivalent AlDy3Ni9 cuboctahedra, faces with two equivalent AlDy3Ni9 cuboctahedra, and faces with twenty-one NiDy3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Fe17 by Materials Project

Dy2Fe17 crystallizes in the trigonal R-3m 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 3.01–3.27 Å. There are four inequivalent Fe sites. In the first 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 2.41–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with six equivalent FeDy3Fe9 cuboctahedra, and faces with ten FeDy2Fe10 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.60 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyAlCo4 by Materials Project

DyCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to fourteen Co and four equivalent Al atoms. There are a spread of Dy–Co bond distances ranging from 2.85–3.21 Å. All Dy–Al bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Al atoms. All Co–Co bond lengths are 2.46 Å. Both Co–Al bond lengths are 2.52 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Al atoms to form distorted CoDy4Al2Co6 cuboctahedra that share corners with four equivalent AlDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Al2Co6 cuboctahedra, edges with four equivalent AlDy4Co8 cuboctahedra, edges with six equivalent CoDy4Al2Co6 cuboctahedra, faces with four equivalent AlDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.49 Å. Al is bonded to four equivalent Dy and eight Co atoms to form distorted AlDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Al2Co6 cuboctahedra, corners with eight equivalent AlDy4Co8 cuboctahedra, edges with two equivalent AlDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Al2Co6 cuboctahedra, faces with two equivalent AlDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Al2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on DyThRe4 by Materials Project

ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on DyGa5Co by Materials Project

DyCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with four equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) Dy–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Fe17C3 by Materials Project

Dy2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
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Materials Data on PmDy3 by Materials Project

Dy3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen equivalent DyPm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.57 Å. All Dy–Pm bond lengths are 3.57 Å. Pm is bonded to twelve equivalent Dy atoms to form PmDy12 cuboctahedra that share corners with twelve equivalent PmDy12 cuboctahedra, edges with twenty-four equivalent DyPm4Dy8 cuboctahedra, faces with six equivalent PmDy12 cuboctahedra, and faces with twelve equivalent DyPm4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2(Ga3Rh)3 by Materials Project

Dy2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.02–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.64 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy9Al5S21 by Materials Project

Dy9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with three DyS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, edges with two DyS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Dy–S bond distances ranging from 2.76–2.91 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.33 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with three DyS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one DyS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Dy–S bond distances ranging from 2.77–2.93 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.99 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with four DyS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one DyS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Dy–S bond distances ranging from 2.76–2.94 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three DyS7 pentagonal bipyramids and edges with two DyS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.23–2.26 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three DyS7 pentagonal bipyramids and an edgeedge with one DyS7 pentagonal bipyramid. There are a spread of Al–S bond distances ranging from 2.23–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, a faceface with one AlS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.42 Å) and three longer (2.46 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share edges with three equivalent DyS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.62 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.64 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.46 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al tetrahedra that share corners with three SDy3Al2 square pyramids and corners with three SDy3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al tetrahedra that share corners with three SDy3Al2 square pyramids and corners with three SDy3Al trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded to three Dy3+ and two Al3+ atoms to form distorted SDy3Al2 square pyramids that share corners with three SDy3Al tetrahedra, a cornercorner with one SDy3Al trigonal pyramid, edges with two equivalent SDy3Al trigonal pyramids, and faces with two equivalent SDy3Al2 square pyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al trigonal pyramids that share a cornercorner with one SDy3Al2 square pyramid, corners with three SDy3Al tetrahedra, edges with two equivalent SDy3Al2 square pyramids, and edges with two equivalent SDy3Al trigonal pyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two Al3+ atoms to form distorted SDy3Al2 square pyramids that share corners with three SDy3Al tetrahedra, a cornercorner with one SDy3Al trigonal pyramid, edges with two equivalent SDy3Al trigonal pyramids, and faces with two equivalent SDy3Al2 square pyramids. In the seventh S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al trigonal pyramids that share a cornercorner with one SDy3Al2 square pyramid, corners with three SDy3Al tetrahedra, edges with two equivalent SDy3Al2 square pyramids, and edges with two equivalent SDy3Al trigonal pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Lu by Materials Project

LuDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Dy atoms to form LuDy12 cuboctahedra that share corners with six equivalent LuDy12 cuboctahedra, corners with twelve equivalent DyDy8Lu4 cuboctahedra, edges with eighteen equivalent DyDy8Lu4 cuboctahedra, faces with eight equivalent LuDy12 cuboctahedra, and faces with twelve equivalent DyDy8Lu4 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.59 Å) Lu–Dy bond lengths. Dy is bonded to four equivalent Lu and eight equivalent Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with four equivalent LuDy12 cuboctahedra, corners with fourteen equivalent DyDy8Lu4 cuboctahedra, edges with six equivalent LuDy12 cuboctahedra, edges with twelve equivalent DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with sixteen equivalent DyDy8Lu4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.51–3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCO4 by Materials Project

DyCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.81 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Dy atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom.

36 MATERIALS SCIENCE↗