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DOE OSTI2020

Materials Data on Dy2Te3Se by Materials Project

Dy2Te3Se crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to four Te+1.33- and one Se2- atom to form a mixture of edge and corner-sharing DyTe4Se trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 2.95–3.13 Å. The Dy–Se bond length is 2.82 Å. In the second Dy3+ site, Dy3+ is bonded to four Te+1.33- and one Se2- atom to form a mixture of distorted edge and corner-sharing DyTe4Se trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 2.94–3.08 Å. The Dy–Se bond length is 2.84 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Se2- atoms. There are one shorter (2.69 Å) and one longer (3.91 Å) Te–Se bond lengths. In the second Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to three Dy3+ and one Se2- atom. The Te–Se bond length is 3.31 Å. Se2- is bonded in a 3-coordinate geometry to two Dy3+ and three Te+1.33- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy4CdS7 by Materials Project

Dy4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four DyS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Dy–S bond distances ranging from 2.72–3.05 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six DyS6 octahedra, edges with four DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Dy–S bond distances ranging from 2.71–2.99 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, a cornercorner with one CdS6 octahedra, corners with four DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with six DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–S bond distances ranging from 2.67–2.75 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent CdS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Dy–S bond distances ranging from 2.66–2.79 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three DyS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.65–2.79 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Dy3+ and one Cd2+ atom to form distorted SDy4Cd trigonal bipyramids that share corners with five SDy3Cd tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Cd2+ atoms to form distorted SDy3Cd2 trigonal bipyramids that share corners with five SDy3Cd tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy3Cd tetrahedra, and edges with five SDy4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy3Cd tetrahedra, corners with six SDy4Cd trigonal bipyramids, edges with three SDy3Cd tetrahedra, and edges with six SDy3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SDy4Cd trigonal bipyramids, edges with three SDy3Cd tetrahedra, and edges with six SDy4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one Cd2+ atom to form distorted SDy3Cd tetrahedra that share corners with three SDy3Cd tetrahedra, corners with nine SDy4Cd trigonal bipyramids, and edges with four SDy3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share corners with three SDy3Cd tetrahedra, corners with nine SDy4Cd trigonal bipyramids, and edges with four SDy4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Dy3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAsPt by Materials Project

DyPtAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing DyAs6Pt6 cuboctahedra. All Dy–Pt bond lengths are 3.24 Å. All Dy–As bond lengths are 3.07 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing DyAs6Pt6 cuboctahedra. All Dy–Pt bond lengths are 3.06 Å. All Dy–As bond lengths are 3.23 Å. Pt2- is bonded in a 9-coordinate geometry to six Dy3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.49 Å. As1- is bonded in a 9-coordinate geometry to six Dy3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyMgTl by Materials Project

MgDyTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Tl bond lengths. Dy is bonded in a 5-coordinate geometry to five Tl atoms. There are four shorter (3.24 Å) and one longer (3.25 Å) Dy–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2MgSe4 by Materials Project

MgDy2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four DySe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Mg–Se bond distances ranging from 2.67–2.93 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four DySe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.85 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent DySe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one DySe6 octahedra, edges with four MgSe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Dy–Se bond distances ranging from 2.82–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent DySe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one DySe6 octahedra, edges with four MgSe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Dy–Se bond distances ranging from 2.80–2.91 Å. In the third Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four DySe6 octahedra, edges with three MgSe6 octahedra, edges with three DySe6 octahedra, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Dy–Se bond distances ranging from 2.86–3.13 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four DySe6 octahedra, edges with three MgSe6 octahedra, edges with three DySe6 octahedra, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Dy–Se bond distances ranging from 2.85–3.15 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 trigonal bipyramids that share corners with two equivalent SeDy3Mg2 square pyramids, corners with three equivalent SeDy3Mg tetrahedra, corners with two equivalent SeDy3Mg2 trigonal bipyramids, edges with five SeDy3Mg2 square pyramids, and edges with three SeDy3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 trigonal bipyramids that share corners with six SeDy3Mg2 square pyramids, corners with two equivalent SeDy3Mg tetrahedra, corners with two equivalent SeDy3Mg2 trigonal bipyramids, edges with three SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with three SeDy3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing SeDy3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 square pyramids that share a cornercorner with one SeDy3Mg tetrahedra, corners with eight SeDy3Mg2 trigonal bipyramids, edges with four SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with two SeDy3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 square pyramids that share corners with two equivalent SeDy4Mg square pyramids, a cornercorner with one SeDy3Mg tetrahedra, corners with six SeDy3Mg2 trigonal bipyramids, edges with three SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with three SeDy3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SeDy4Mg square pyramids that share corners with two equivalent SeDy3Mg2 square pyramids, corners with two equivalent SeDy3Mg tetrahedra, corners with two equivalent SeDy4Mg trigonal bipyramids, edges with three SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with five SeDy3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SeDy4Mg trigonal bipyramids that share corners with eight SeDy3Mg2 square pyramids, corners with three equivalent SeDy3Mg tetrahedra, edges with two SeDy3Mg2 square pyramids, and edges with four SeDy3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMgPd by Materials Project

MgDyPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.72 Å) and two longer (2.90 Å) Mg–Pd bond lengths. Dy is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.03 Å) and one longer (3.12 Å) Dy–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDyNi2 by Materials Project

DyGdNi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.87–2.94 Å. Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy, four equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy, three equivalent Gd, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDyGe by Materials Project

LiDyGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.77 Å) Li–Ge bond lengths. Dy is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.97 Å) and four longer (3.01 Å) Dy–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Dy atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErTe2 by Materials Project

ErDyTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent DyTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.08 Å) Er–Te bond lengths. Dy is bonded to six Te atoms to form DyTe6 octahedra that share corners with six equivalent DyTe6 octahedra, edges with four equivalent DyTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.08 Å) Dy–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to four equivalent Er and two equivalent Dy atoms to form a mixture of edge and corner-sharing TeDy2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to two equivalent Er and four equivalent Dy atoms to form TeDy4Er2 octahedra that share corners with six equivalent TeDy4Er2 octahedra and edges with twelve TeDy2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CrSe7 by Materials Project

Dy4CrSe7 crystallizes in the monoclinic Cm 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 Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.24 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with two equivalent CrSe6 octahedra, corners with six DySe6 octahedra, edges with four DySe6 octahedra, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Dy–Se bond distances ranging from 2.84–3.11 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with two equivalent DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, and edges with three equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Dy–Se bond distances ranging from 2.81–2.86 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with four equivalent DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent CrSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Dy–Se bond distances ranging from 2.80–2.93 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three DySe6 octahedra, corners with two equivalent DySe7 pentagonal bipyramids, edges with two equivalent CrSe6 octahedra, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cr–Se bond distances ranging from 2.57–2.74 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Cr2+ atom to form distorted SeDy4Cr trigonal bipyramids that share corners with five SeDy3Cr tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Cr2 square pyramids, an edgeedge with one SeDy4 tetrahedra, and edges with two equivalent SeDy4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Cr2+ atoms to form distorted SeDy3Cr2 square pyramids that share corners with five SeDy3Cr tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Cr2 square pyramids, an edgeedge with one SeDy3Cr tetrahedra, and edges with three SeDy4Cr trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent SeDy3Cr2 square pyramids, corners with four equivalent SeDy3Cr tetrahedra, corners with two equivalent SeDy4Cr trigonal bipyramids, an edgeedge with one SeDy3Cr2 square pyramid, edges with three SeDy3Cr tetrahedra, and edges with two equivalent SeDy5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Cr2+ atom to form distorted SeDy3Cr tetrahedra that share corners with four equivalent SeDy3Cr2 square pyramids, corners with three SeDy3Cr tetrahedra, corners with five SeDy4Cr trigonal bipyramids, an edgeedge with one SeDy3Cr2 square pyramid, and an edgeedge with one SeDy5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share a cornercorner with one SeDy3Cr2 square pyramid, corners with three SeDy3Cr tetrahedra, corners with four equivalent SeDy4Cr trigonal bipyramids, and edges with three SeDy4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga12Pd by Materials Project

Dy4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Dy–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two 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, corners with four equivalent PdGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CdSe7 by Materials Project

Dy4CdSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four DySe6 octahedra, corners with four equivalent CdSe6 octahedra, an edgeedge with one CdSe6 octahedra, edges with three equivalent DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Dy–Se bond distances ranging from 2.85–3.19 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with two equivalent CdSe6 octahedra, corners with six DySe6 octahedra, edges with four DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Dy–Se bond distances ranging from 2.84–3.13 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, a cornercorner with one CdSe6 octahedra, corners with four DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, and edges with six DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Dy–Se bond distances ranging from 2.80–2.88 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent CdSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent CdSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Dy–Se bond distances ranging from 2.78–2.92 Å. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent CdSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Cd–Se bond distances ranging from 2.77–2.90 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Cd2+ atom to form distorted SeDy4Cd trigonal bipyramids that share corners with five SeDy3Cd tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy4 tetrahedra, and edges with five SeDy4Cd trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Cd2+ atoms to form distorted SeDy3Cd2 trigonal bipyramids that share corners with five SeDy3Cd tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy3Cd tetrahedra, and edges with five SeDy4Cd trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with four equivalent SeDy3Cd tetrahedra, corners with six SeDy4Cd trigonal bipyramids, edges with three SeDy3Cd tetrahedra, and edges with six SeDy3Cd2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with four equivalent SeDy4 tetrahedra, corners with six SeDy4Cd trigonal bipyramids, edges with three SeDy3Cd tetrahedra, and edges with six SeDy4Cd trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Cd2+ atom to form distorted SeDy3Cd tetrahedra that share corners with three SeDy3Cd tetrahedra, corners with nine SeDy4Cd trigonal bipyramids, and edges with four SeDy3Cd2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share corners with three SeDy3Cd tetrahedra, corners with nine SeDy4Cd trigonal bipyramids, and edges with four SeDy4Cd trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a square co-planar geometry to two equivalent Dy3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4GaSbS9 by Materials Project

Dy4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.83 Å. In the second 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 2.70–3.01 Å. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.85 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–2.80 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share a cornercorner with one SDy3Ga tetrahedra, corners with four SDy4 trigonal pyramids, an edgeedge with one SDy3Ga tetrahedra, and edges with two SDy4 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share a cornercorner with one SDy3Ga tetrahedra, corners with four SDy4 trigonal pyramids, an edgeedge with one SDy3Ga tetrahedra, and edges with two SDy4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share a cornercorner with one SDy3Ga tetrahedra, corners with four SDy4 trigonal pyramids, an edgeedge with one SDy3Ga tetrahedra, and edges with two SDy4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Dy3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to three Dy3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SDy3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Drell-Yan angular lepton distributions at small x from TMD factorization.

The Drell-Yan process is studied in the framework of TMD factorization in the Sudakov region s » Q 2 » \( {q}_{\perp}^2 \) corresponding to recent LHC experiments with Q 2 of order of mass of Z-boson and transverse momentum of DY pair ~ few tens GeV. The DY hadronic tensors are expressed in terms of quark and quark-gluon TMDs with \( \frac{1}{Q^2} \) and \( \frac{1}{N_c^2} \) accuracy. It is demonstrated that in the leading order in N c the higher-twist quark-quark-gluon TMDs reduce to leading-twist TMDs due to QCD equation of motion. The resulting hadronic tensors depend on two leading-twist TMDs: f 1 responsible for total DY cross section, and Boer-Mulders function \( {h}_1^{\perp } \) . The corresponding qualitative and semi-quantitative predictions seem to agree with LHC data on five angular coefficients A 0 – A 4 of DY pair production. The remaining three coefficients A 5 – A 7 are determined by quark-quark-gluon TMDs multiplied by extra \( \frac{1}{N_c} \) so they appear to be relatively small in accordance with LHC results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Adsorption of rare earth elements in carboxylated mesoporous carbon

The separation of Rare Earth Elements (REEs) from various non-conventional sources is critically important to maintain the supply–demand balance of REEs in the western world. Here, in this research, we have investigated coal Fly Ash (CFA) as the non-conventional source of REEs. In order to recover REEs, we have synthesized carboxylate-functionalized mesoporous carbon (CMC) to harness the chelation-induced adsorption of REEs. These adsorbents were characterized with pore textural properties, FTIR spectroscopy, and SEM-EDX mapping. In the initial study with single-component La(III) Dy(III) and Lu(III), it was revealed that CMC can adsorb those REEs 2–4 times more than that of pristine mesoporous carbon confirming the effective role of the carboxylate group in the REE separation. Furthermore, the affiliation of the carboxylate group towards heavier REEs (Lu>Dy>La, when present is equal amounts) provides an added benefit of this adsorbent owing to the high demand for heavier REEs in the technology sectors. The leachate solution produced from CFA contained sixteen REEs in the range of 50–200 ppb for most of the REEs. It was revealed that CMC can extract 80–90% of all the REEs thereby further confirming the success of the CMC as an effective REE sorbent. Three successive cycles of adsorption and desorption of REEs with the same CMC revealed the consistent adsorption capacity of REEs. In-situ X-ray Absorption Near Edge Spectroscopy (XANES) analysis confirmed the +3 oxidation states of La, Dy, and Lu within CMC. In-situ Extended X-ray Absorption Fine Structure (EXAFS) analysis revealed the shortening of mean La-O, Dy-O, and Lu-O bond distance by 0.03–0.05 Å thereby confirming the coordination of these REEs with carboxylate groups present on CMC.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Controlling selective nucleation and growth of dysprosium islands on graphene by metal intercalation

We report metal intercalation is an effective method to modify the physical and chemical properties of low-dimensional systems such as epitaxial graphene. Here, we show that the nucleation and growth of metal nanostructures on epitaxial graphene on SiC(0001) can be dramatically changed by metal intercalation. Using scanning tunneling microscopy experiments, we demonstrate that dysprosium (Dy) metal islands are selectively nucleated on the area with Dy intercalation under both graphene and carbon buffer layers, while the adjacent area with only buffer layer intercalated remains relatively bare. Using first-principles calculations based on density functional theory, we show that adsorption of Dy adatom on the preferred nucleation area is energetically more favorable than on other areas. Moreover, changes in the electronic structure and the interlayer spacing upon Dy intercalation obtained from our calculations are also consistent with experimental observations. Our results indicate that metal intercalation is a promising way to manipulate the interaction between graphene and deposited adatoms.

2-dimensional systems↗
DOE OSTI2025

Probing the local structure of Bi 2 O 3 chemical derivatives: the neglected cation sublattice

High-resolution synchrotron X-ray diffraction data confirm the stabilization of the average structure at ambient temperatures as a defect fluorite structure in ternary and quaternary oxides of Bi 2 O 3 , where some Bi cations are replaced with Dy 3+ and/or Er 3+ , Nb 5+ and W 6+ . Rietveld refinement of the diffraction data indicates that when the larger cation Er 3+ (0.89 Å) is replaced with smaller cations W 6+ (0.42 Å) and/or Nb 5+ (0.48 Å), the unit-cell parameter a, based on the relative ionic radii of the substituents, counterintuitively increases. Total scattering data show that the identity of the cation substituent is important in determining the positions of some Bi cations in the defect fluorite structure. Er 3+ and Dy 3+ cations induce monoclinic-like distortions that extend only locally in the Bi 3+ sublattice. X-ray absorption spectroscopy provides evidence that some Dy cations, in the δ phases, prefer to keep a similar local environment to that in the parent Dy 2 O 3 . W cations are found to be predominantly tetrahedrally coordinated in the δ phases explored in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal Analysis of High Entropy Rare Earth Oxides

Phase transformations in multicomponent rare earth sesquioxides were studied by splat quenching from the melt, high temperature differential thermal analysis and synchrotron X-ray diffraction on laser-heated samples. Three compositions were prepared by the solution combustion method: (La,Sm,Dy,Er,RE) 2 O 3 , where all oxides are in equimolar ratios and RE is Nd or Gd or Y. After annealing at 800 °C, all powders contained mainly a phase of C-type bixbyite structure. After laser melting, all samples were quenched in a single-phase monoclinic B-type structure. Thermal analysis indicated three reversible phase transitions in the range 1900–2400 °C, assigned as transformations into A, H, and X rare earth sesquioxides structure types. Unit cell volumes and volume changes on C-B, B-A, and H-X transformations were measured by X-ray diffraction and consistent with the trend in pure rare earth sesquioxides. The formation of single-phase solid solutions was predicted by Calphad calculations. The melting point was determined for the (La,Sm,Dy,Er,Nd) 2 O 3 sample as 2456 ± 12 °C, which is higher than for any of constituent oxides. An increase in melting temperature is probably related to nonideal mixing in the solid and/or the melt and prompts future investigation of the liquidus surface in Sm 2 O 3 -Dy 2 O 3 , Sm 2 O 3 -Er 2 O 3 , and Dy 2 O 3 -Er 2 O 3 systems.

36 MATERIALS SCIENCE↗