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DOE OSTI2020

Materials Data on Dy4B4O11F2 by Materials Project

Dy4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.34–2.77 Å. The Dy–F bond length is 2.43 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.44 Å. There are a spread of Dy–F bond distances ranging from 2.47–2.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to four Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa6 by Materials Project

DyGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing DyGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.24 Å) Dy–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 and five Ga atoms. There are one shorter (2.43 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Dy and three Ga atoms. The Ga–Ga bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsDyBr3 by Materials Project

CsDyBr3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent DyBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.27 Å. Dy is bonded to six Br atoms to form DyBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Dy atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga12Ni by Materials Project

Dy4NiGa12 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 NiGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Dy–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Ni–Ga bond lengths are 2.49 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 NiGa6 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 50°. There are four shorter (2.81 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMoBrO4 by Materials Project

DyMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.71 Å. There are a spread of Dy–Br bond distances ranging from 2.90–2.93 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. The Dy–Br bond length is 3.00 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+, one Mo6+, and three equivalent Br1- atoms. There are one shorter (3.37 Å) and two longer (3.59 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.30 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Dy3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Dy3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgS4 by Materials Project

MgDy2S4 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 S2- atoms to form MgS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four DyS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four DyS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.56–2.73 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one DyS6 octahedra, edges with four MgS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Dy–S bond distances ranging from 2.69–2.76 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one DyS6 octahedra, edges with four MgS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four DyS6 octahedra, edges with three MgS6 octahedra, edges with three DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Dy–S bond distances ranging from 2.72–3.02 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four DyS6 octahedra, edges with three MgS6 octahedra, edges with three DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Dy–S bond distances ranging from 2.72–3.02 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with two equivalent SDy3Mg2 square pyramids, corners with three equivalent SDy3Mg tetrahedra, corners with two equivalent SDy3Mg2 trigonal bipyramids, edges with five SDy3Mg2 square pyramids, and edges with three SDy3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with six SDy3Mg2 square pyramids, corners with two equivalent SDy3Mg tetrahedra, corners with two equivalent SDy3Mg2 trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with three SDy3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 square pyramids that share a cornercorner with one SDy3Mg tetrahedra, corners with eight SDy3Mg2 trigonal bipyramids, edges with four SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with two SDy3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 square pyramids that share corners with two equivalent SDy4Mg square pyramids, a cornercorner with one SDy3Mg tetrahedra, corners with six SDy3Mg2 trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with three SDy3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg square pyramids that share corners with two equivalent SDy3Mg2 square pyramids, corners with two equivalent SDy3Mg tetrahedra, corners with two equivalent SDy4Mg trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with five SDy3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg trigonal bipyramids that share corners with eight SDy3Mg2 square pyramids, corners with three equivalent SDy3Mg tetrahedra, edges with two SDy3Mg2 square pyramids, and edges with four SDy3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MnSe7 by Materials Project

Dy4MnSe7 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 MnSe6 octahedra, an edgeedge with one MnSe6 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 18–74°. There are a spread of Dy–Se bond distances ranging from 2.85–3.20 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 MnSe6 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 23–67°. There are a spread of Dy–Se bond distances ranging from 2.83–3.12 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 MnSe6 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 51–54°. There are a spread of Dy–Se bond distances ranging from 2.80–2.85 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 MnSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent MnSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Dy–Se bond distances ranging from 2.80–2.90 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Mn–Se bond distances ranging from 2.66–2.78 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Mn2+ atom to form distorted SeDy4Mn trigonal bipyramids that share corners with five SeDy3Mn tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy4 tetrahedra, and edges with five SeDy4Mn trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Mn2+ atoms to form distorted SeDy3Mn2 trigonal bipyramids that share corners with five SeDy3Mn tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy3Mn tetrahedra, and edges with five SeDy4Mn 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 SeDy3Mn tetrahedra, corners with six SeDy4Mn trigonal bipyramids, edges with three SeDy3Mn tetrahedra, and edges with six SeDy3Mn2 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 SeDy4Mn trigonal bipyramids, edges with three SeDy3Mn tetrahedra, and edges with six SeDy4Mn trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Mn2+ atom to form distorted SeDy3Mn tetrahedra that share corners with three SeDy3Mn tetrahedra, corners with nine SeDy4Mn trigonal bipyramids, and edges with four SeDy3Mn2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share corners with three SeDy3Mn tetrahedra, corners with nine SeDy4Mn trigonal bipyramids, and edges with four SeDy4Mn trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbDyI3 by Materials Project

RbDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are six shorter (3.74 Å) and two longer (4.03 Å) Rb–I bond lengths. Dy is bonded to six I atoms to form a mixture of edge and corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.11 Å) and two longer (3.12 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaDy4Be2O10 by Materials Project

SrCaBe2Dy4O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.81 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.81 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.60–1.70 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.60–1.70 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.86 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.89 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.89 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four Dy3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four Dy3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Dy3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Dy3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Dy3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Dy3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Al2O9 by Materials Project

Dy4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.21–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent DyO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.26–2.51 Å. In the third 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 2.25–2.68 Å. In the fourth 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 2.26–2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent DyO7 hexagonal pyramids, corners with two equivalent DyO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one DyO7 hexagonal pyramid, corners with three equivalent DyO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy3Al tetrahedra and edges with two ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Dy3+ and one Al3+ atom to form distorted ODy3Al tetrahedra that share corners with six ODy4 tetrahedra and an edgeedge with one ODy2Al2 tetrahedra. In the fifth O2- site, O2- is bonded to two Dy3+ and two Al3+ atoms to form distorted ODy2Al2 tetrahedra that share corners with three ODy4 tetrahedra and edges with two ODy3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗