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DOE OSTI2020

Materials Data on DyBe13 by Materials Project

Be13Dy crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Dy atoms to form distorted BeDy2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeDy2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.22–2.32 Å. Both Be–Dy bond lengths are 2.99 Å. Dy is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on Dy2S3 by Materials Project

Dy2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first 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 2.72–3.17 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 2.75–2.99 Å. In the third Dy3+ site, Dy3+ is bonded to eight S2- atoms to form distorted edge-sharing DyS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.76–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing SDy5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing SDy5 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on NaDy3Ti2(SbO7)2 by Materials Project

NaDy3Ti2(SbO7)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.75 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.56 Å. In the third Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SbO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Dy3+ atoms to form ONaDy3 tetrahedra that share corners with six ONaDy3 tetrahedra and an edgeedge with one ONaDySb2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to one Na1+, one Dy3+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONaDySb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom.

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Materials Data on DyNi2 by Materials Project

DyNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Dy–Ni bond lengths are 2.97 Å. Ni is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiDy6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å.

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Materials Data on DyZrSb by Materials Project

DyZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing DySb5 trigonal bipyramids. There are four shorter (3.11 Å) and one longer (3.17 Å) Dy–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Zr atoms.

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Materials Data on DyC2 by Materials Project

DyC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.46 Å) and eight longer (2.68 Å) Dy–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Dy and one C atom. The C–C bond length is 1.30 Å.

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Materials Data on Dy12(MnC3)5 by Materials Project

Dy12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C+3.07- atoms to form distorted DyC5 square pyramids that share corners with three equivalent DyC5 square pyramids, edges with four equivalent DyC8 hexagonal bipyramids, and an edgeedge with one DyC5 square pyramid. There are a spread of Dy–C bond distances ranging from 2.39–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight C+3.07- atoms to form distorted DyC8 hexagonal bipyramids that share corners with four equivalent DyC8 hexagonal bipyramids, edges with two equivalent DyC8 hexagonal bipyramids, and edges with eight equivalent DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.54–2.76 Å. In the third Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Dy–C bond lengths are 2.53 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.79 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.78 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded to five Dy3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CDy5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–43°. In the second C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Dy3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.36 Å. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Dy3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to four Dy3+ and two equivalent Mn2+ atoms to form CDy4Mn2 octahedra that share corners with four equivalent CDy4Mn2 octahedra and edges with four equivalent CDy5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–34°.

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Materials Data on Dy2O3 by Materials Project

Dy2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.60 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.75 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–O bond distances ranging from 2.21–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Dy3+ atoms to form distorted ODy5 square pyramids that share corners with seven ODy4 tetrahedra, corners with two equivalent ODy4 trigonal pyramids, edges with two equivalent ODy6 octahedra, edges with two equivalent ODy5 square pyramids, edges with three ODy4 tetrahedra, and edges with three equivalent ODy4 trigonal pyramids. In the second O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share a cornercorner with one ODy6 octahedra, corners with two equivalent ODy5 square pyramids, corners with nine ODy4 tetrahedra, corners with two equivalent ODy4 trigonal pyramids, edges with three equivalent ODy5 square pyramids, and edges with two equivalent ODy4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the third O2- site, O2- is bonded to six Dy3+ atoms to form ODy6 octahedra that share corners with six ODy4 tetrahedra, corners with two equivalent ODy4 trigonal pyramids, edges with two equivalent ODy6 octahedra, edges with four equivalent ODy5 square pyramids, and edges with six ODy4 tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with two equivalent ODy6 octahedra, corners with two equivalent ODy5 square pyramids, corners with four ODy4 tetrahedra, corners with six equivalent ODy4 trigonal pyramids, an edgeedge with one ODy6 octahedra, edges with two equivalent ODy5 square pyramids, and an edgeedge with one ODy4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share a cornercorner with one ODy6 octahedra, corners with five equivalent ODy5 square pyramids, corners with four ODy4 tetrahedra, corners with three equivalent ODy4 trigonal pyramids, edges with two equivalent ODy6 octahedra, an edgeedge with one ODy5 square pyramid, and edges with two equivalent ODy4 tetrahedra. The corner-sharing octahedral tilt angles are 49°.

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Materials Data on Dy3S4 by Materials Project

Dy3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy is bonded to eight equivalent S atoms to form a mixture of distorted edge, face, and corner-sharing DyS8 hexagonal bipyramids. There are four shorter (2.77 Å) and four longer (2.99 Å) Dy–S bond lengths. S is bonded to six equivalent Dy atoms to form a mixture of distorted edge, face, and corner-sharing SDy6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyYRh2 by Materials Project

DyYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.98 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.98 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAl3 by Materials Project

Al3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Al atoms to form DyAl12 cuboctahedra that share corners with twelve equivalent DyAl12 cuboctahedra, edges with twenty-four equivalent AlDy4Al8 cuboctahedra, faces with six equivalent DyAl12 cuboctahedra, and faces with twelve equivalent AlDy4Al8 cuboctahedra. All Dy–Al bond lengths are 3.01 Å. Al is bonded to four equivalent Dy and eight equivalent Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with twelve equivalent AlDy4Al8 cuboctahedra, edges with eight equivalent DyAl12 cuboctahedra, edges with sixteen equivalent AlDy4Al8 cuboctahedra, faces with four equivalent DyAl12 cuboctahedra, and faces with fourteen equivalent AlDy4Al8 cuboctahedra. All Al–Al bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyB6 by Materials Project

DyB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Dy–B bond lengths are 3.01 Å. B is bonded in a 1-coordinate geometry to four equivalent Dy and five equivalent B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length.

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DOE OSTI2020

Materials Data on DyZn2 by Materials Project

DyZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.07–3.26 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Zn atoms. There are three shorter (2.58 Å) and one longer (2.88 Å) Zn–Zn bond lengths.

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DOE OSTI2020

Materials Data on DyGa3 by Materials Project

DyGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twenty-four equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, and faces with twelve equivalent GaDy4Ga8 cuboctahedra. All Dy–Ga bond lengths are 3.02 Å. Ga is bonded to four equivalent Dy and eight equivalent Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with twelve equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with sixteen equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with fourteen equivalent GaDy4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.02 Å.

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Materials Data on DySn3 by Materials Project

DySn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing DySn12 cuboctahedra. All Dy–Sn bond lengths are 3.33 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Dy atoms.

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Materials Data on Dy3Se4 by Materials Project

Dy3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy is bonded to eight equivalent Se atoms to form a mixture of distorted edge, corner, and face-sharing DySe8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.12 Å) Dy–Se bond lengths. Se is bonded to six equivalent Dy atoms to form a mixture of distorted edge, corner, and face-sharing SeDy6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmDyIn2 by Materials Project

DySmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.29 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sm atoms.

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DOE OSTI2020

Materials Data on PmDyRu2 by Materials Project

DyPmRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 2.99 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pm–Ru bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pm atoms.

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