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DOE OSTI2020

Materials Data on DySi3Ir by Materials Project

DyIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.38 Å) Dy–Ir bond lengths. There are a spread of Dy–Si bond distances ranging from 3.06–3.39 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Dy and five Si atoms. There are one shorter (2.34 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Dy, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Dy, two equivalent Ir, and two equivalent Si atoms.

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Materials Data on DyGa3Cu by Materials Project

DyCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Dy–Cu bond lengths are 3.38 Å. There are eight shorter (3.13 Å) and four longer (3.38 Å) Dy–Ga bond lengths. Cu is bonded to four equivalent Dy and eight Ga atoms to form distorted CuDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuDy4Ga8 cuboctahedra, edges with two equivalent GaDy4Ga4Cu4 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.88 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Cu, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Cu, and four equivalent Ga atoms to form GaDy4Ga4Cu4 cuboctahedra that share corners with four equivalent CuDy4Ga8 cuboctahedra, corners with twelve equivalent GaDy4Ga4Cu4 cuboctahedra, edges with two equivalent CuDy4Ga8 cuboctahedra, faces with four equivalent CuDy4Ga8 cuboctahedra, and faces with four equivalent GaDy4Ga4Cu4 cuboctahedra.

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Materials Data on DyCdAu by Materials Project

DyAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.21 Å) Dy–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.41 Å) Dy–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. All Au–Cd bond lengths are 2.83 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Dy and four Au atoms.

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Materials Data on DySiNi4 by Materials Project

DyNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.11 Å. All Dy–Si bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.57 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded to four equivalent Dy, six Ni, and two equivalent Si atoms to form NiDy4Si2Ni6 cuboctahedra that share corners with four equivalent SiDy4Ni8 cuboctahedra, corners with twelve equivalent NiDy4Si2Ni6 cuboctahedra, edges with four equivalent SiDy4Ni8 cuboctahedra, edges with six equivalent NiDy4Si2Ni6 cuboctahedra, faces with four equivalent SiDy4Ni8 cuboctahedra, and faces with six equivalent NiDy4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Dy and eight Ni atoms to form distorted SiDy4Ni8 cuboctahedra that share corners with eight equivalent NiDy4Si2Ni6 cuboctahedra, corners with eight equivalent SiDy4Ni8 cuboctahedra, edges with two equivalent SiDy4Ni8 cuboctahedra, edges with eight equivalent NiDy4Si2Ni6 cuboctahedra, faces with two equivalent SiDy4Ni8 cuboctahedra, and faces with eight equivalent NiDy4Si2Ni6 cuboctahedra.

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Materials Data on Dy2(Al3Rh)3 by Materials Project

Dy2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Dy–Al bond distances ranging from 3.05–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.63 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Dy and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Rh atoms.

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Materials Data on Dy3Tm by Materials Project

TmDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Dy atoms to form TmDy12 cuboctahedra that share corners with twelve equivalent TmDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Tm4 cuboctahedra, faces with six equivalent TmDy12 cuboctahedra, and faces with twelve equivalent DyDy8Tm4 cuboctahedra. All Tm–Dy bond lengths are 3.52 Å. Dy is bonded to four equivalent Tm and eight equivalent Dy atoms to form DyDy8Tm4 cuboctahedra that share corners with twelve equivalent DyDy8Tm4 cuboctahedra, edges with eight equivalent TmDy12 cuboctahedra, edges with sixteen equivalent DyDy8Tm4 cuboctahedra, faces with four equivalent TmDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Tm4 cuboctahedra. All Dy–Dy bond lengths are 3.52 Å.

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Materials Data on DyEr by Materials Project

ErDy is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Dy atoms to form ErDy6Er6 cuboctahedra that share corners with eighteen equivalent ErDy6Er6 cuboctahedra, edges with six equivalent ErDy6Er6 cuboctahedra, edges with twelve equivalent DyDy6Er6 cuboctahedra, faces with eight equivalent ErDy6Er6 cuboctahedra, and faces with twelve equivalent DyDy6Er6 cuboctahedra. All Er–Er bond lengths are 3.58 Å. All Er–Dy bond lengths are 3.51 Å. Dy is bonded to six equivalent Er and six equivalent Dy atoms to form DyDy6Er6 cuboctahedra that share corners with eighteen equivalent DyDy6Er6 cuboctahedra, edges with six equivalent DyDy6Er6 cuboctahedra, edges with twelve equivalent ErDy6Er6 cuboctahedra, faces with eight equivalent DyDy6Er6 cuboctahedra, and faces with twelve equivalent ErDy6Er6 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å.

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Materials Data on Dy3C4 by Materials Project

Dy3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Dy–C bond distances ranging from 2.35–2.85 Å. In the second Dy3+ site, Dy3+ is bonded to seven C+2.25- atoms to form distorted DyC7 pentagonal bipyramids that share a cornercorner with one DyC6 octahedra, corners with two equivalent DyC7 pentagonal bipyramids, edges with three DyC6 octahedra, edges with two equivalent DyC7 pentagonal bipyramids, and faces with two equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Dy–C bond distances ranging from 2.50–2.76 Å. In the third Dy3+ site, Dy3+ is bonded to six C+2.25- atoms to form DyC6 octahedra that share corners with two equivalent DyC6 octahedra, corners with four equivalent DyC7 pentagonal bipyramids, and edges with four equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.61 Å) Dy–C bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to six C+2.25- atoms to form DyC6 octahedra that share a cornercorner with one DyC6 octahedra and edges with four equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–C bond distances ranging from 2.34–2.64 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Dy3+ and two equivalent C+2.25- atoms. Both C–C bond lengths are 1.35 Å. In the third C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both C–Dy bond lengths are 2.35 Å. In the fifth C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of C–Dy bond distances ranging from 2.35–2.64 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Dy3+ and one C+2.25- atom. The C–C bond length is 1.31 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Dy3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CDy5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°.

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Materials Data on DyPa by Materials Project

PaDy crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Dy atoms to form PaDy6Pa6 cuboctahedra that share corners with eighteen equivalent PaDy6Pa6 cuboctahedra, edges with six equivalent PaDy6Pa6 cuboctahedra, edges with twelve equivalent DyDy6Pa6 cuboctahedra, faces with eight equivalent PaDy6Pa6 cuboctahedra, and faces with twelve equivalent DyDy6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.30 Å. All Pa–Dy bond lengths are 3.46 Å. Dy is bonded to six equivalent Pa and six equivalent Dy atoms to form DyDy6Pa6 cuboctahedra that share corners with eighteen equivalent DyDy6Pa6 cuboctahedra, edges with six equivalent DyDy6Pa6 cuboctahedra, edges with twelve equivalent PaDy6Pa6 cuboctahedra, faces with eight equivalent DyDy6Pa6 cuboctahedra, and faces with twelve equivalent PaDy6Pa6 cuboctahedra. All Dy–Dy bond lengths are 3.30 Å.

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Materials Data on DyZnNi by Materials Project

DyNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.82 Å) and one longer (2.90 Å) Dy–Ni bond lengths. There are two shorter (3.06 Å) and four longer (3.14 Å) Dy–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.71 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Dy, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.95 Å.

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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.

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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.

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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.

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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.

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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.

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