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Materials Data on Dy4Ga12Pt by Materials Project

Dy4PtGa12 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 PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Dy–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second 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 PtGa6 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°. All Ga–Ga bond lengths are 3.05 Å.

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Materials Data on DyMgAg by Materials Project

MgDyAg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ag atoms. There are two shorter (2.83 Å) and two longer (2.94 Å) Mg–Ag bond lengths. Dy is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.13 Å) and one longer (3.15 Å) Dy–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

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Materials Data on RbDyI3 by Materials Project

RbDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.71–4.14 Å. Dy is bonded to six I atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are two shorter (3.08 Å) and four longer (3.09 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 distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

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Materials Data on Dy4MgS7 by Materials Project

MgDy4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, and edges with three equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Mg–S bond distances ranging from 2.56–2.68 Å. There are four inequivalent Dy3+ sites. In the first 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 2.71–3.08 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 MgS6 octahedra, corners with six DyS6 octahedra, edges with four DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Dy–S bond distances ranging from 2.70–3.00 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with three equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Dy–S bond distances ranging from 2.67–2.73 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 MgS6 octahedra, corners with four equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg trigonal bipyramids that share corners with five SDy3Mg tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with five SDy3Mg tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with five SDy4Mg 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 SDy3Mg tetrahedra, corners with six SDy4Mg trigonal bipyramids, edges with three SDy3Mg tetrahedra, and edges with six SDy3Mg2 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 SDy4Mg trigonal bipyramids, edges with three SDy3Mg tetrahedra, and edges with six SDy4Mg trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form distorted SDy3Mg tetrahedra that share corners with three SDy3Mg tetrahedra, corners with nine SDy4Mg trigonal bipyramids, and edges with four SDy3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share corners with three SDy3Mg tetrahedra, corners with nine SDy4Mg trigonal bipyramids, and edges with four SDy4Mg trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Dy3+ atoms.

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Materials Data on Dy4CrGa12 by Materials Project

Dy4CrGa12 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 CrGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Dy–Ga bond lengths. Cr is bonded to six equivalent Ga atoms to form CrGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Cr–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Cr, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the second 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 CrGa6 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 49°. All Ga–Ga bond lengths are 3.05 Å.

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Materials Data on Dy4MnS7 by Materials Project

Dy4MnS7 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 MnS6 octahedra, an edgeedge with one MnS6 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 19–75°. There are a spread of Dy–S bond distances ranging from 2.72–3.06 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 MnS6 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 22–68°. 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 MnS6 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 51–54°. There are a spread of Dy–S bond distances ranging from 2.67–2.73 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 MnS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three DyS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Mn–S bond distances ranging from 2.50–2.68 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Dy3+ and one Mn2+ atom to form distorted SDy4Mn trigonal bipyramids that share corners with five SDy3Mn tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Mn2+ atoms to form distorted SDy3Mn2 trigonal bipyramids that share corners with five SDy3Mn tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy3Mn tetrahedra, and edges with five SDy4Mn 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 SDy3Mn tetrahedra, corners with six SDy4Mn trigonal bipyramids, edges with three SDy3Mn tetrahedra, and edges with six SDy3Mn2 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 SDy4Mn trigonal bipyramids, edges with three SDy3Mn tetrahedra, and edges with six SDy4Mn trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one Mn2+ atom to form distorted SDy3Mn tetrahedra that share corners with three SDy3Mn tetrahedra, corners with nine SDy4Mn trigonal bipyramids, and edges with four SDy3Mn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share corners with three SDy3Mn tetrahedra, corners with nine SDy4Mn trigonal bipyramids, and edges with four SDy4Mn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Mn2+ atoms.

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Materials Data on DyPS by Materials Project

DyPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Dy–P bond lengths are 3.10 Å. There are a spread of Dy–S bond distances ranging from 2.77–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.91 Å) and two longer (3.09 Å) Dy–P bond lengths. There are a spread of Dy–S bond distances ranging from 2.74–2.84 Å. P1- is bonded in a distorted hexagonal planar geometry to four Dy3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy5 trigonal bipyramids.

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Materials Data on SmDyNi2 by Materials Project

DySmNi2 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 2.85–2.98 Å. Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.94 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 Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy, three equivalent Sm, and two equivalent Ni atoms.

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Materials Data on Tb3Dy by Materials Project

DyTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Tb atoms to form DyTb12 cuboctahedra that share corners with four equivalent DyTb12 cuboctahedra, corners with eight equivalent TbTb8Dy4 cuboctahedra, edges with eight equivalent DyTb12 cuboctahedra, edges with sixteen equivalent TbTb8Dy4 cuboctahedra, faces with four equivalent DyTb12 cuboctahedra, and faces with fourteen TbTb8Dy4 cuboctahedra. All Dy–Tb bond lengths are 3.56 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Dy and eight Tb atoms to form TbTb8Dy4 cuboctahedra that share corners with twelve equivalent TbTb8Dy4 cuboctahedra, edges with eight equivalent DyTb12 cuboctahedra, edges with sixteen TbTb8Dy4 cuboctahedra, faces with four equivalent DyTb12 cuboctahedra, and faces with fourteen TbTb8Dy4 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. In the second Tb site, Tb is bonded to four equivalent Dy and eight equivalent Tb atoms to form TbTb8Dy4 cuboctahedra that share corners with four equivalent TbTb8Dy4 cuboctahedra, corners with eight equivalent DyTb12 cuboctahedra, edges with twenty-four TbTb8Dy4 cuboctahedra, faces with six equivalent DyTb12 cuboctahedra, and faces with twelve TbTb8Dy4 cuboctahedra.

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Materials Data on DyAg3 by Materials Project

Ag3Dy is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ag atoms to form DyAg12 cuboctahedra that share corners with four equivalent DyAg12 cuboctahedra, corners with twenty-four AgDy4Ag4 cuboctahedra, edges with eight equivalent DyAg12 cuboctahedra, edges with eight equivalent AgDy4Ag4 cuboctahedra, faces with four equivalent DyAg12 cuboctahedra, and faces with six equivalent AgDy4Ag8 cuboctahedra. There are eight shorter (3.06 Å) and four longer (3.13 Å) Dy–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Dy and four equivalent Ag atoms to form distorted AgDy4Ag4 cuboctahedra that share corners with eight equivalent DyAg12 cuboctahedra, corners with sixteen AgDy4Ag4 cuboctahedra, edges with four equivalent DyAg12 cuboctahedra, edges with sixteen AgDy4Ag4 cuboctahedra, and faces with six equivalent AgDy4Ag4 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. In the second Ag site, Ag is bonded to four equivalent Dy and eight equivalent Ag atoms to form distorted AgDy4Ag8 cuboctahedra that share corners with eight equivalent DyAg12 cuboctahedra, corners with twenty AgDy4Ag4 cuboctahedra, edges with sixteen AgDy4Ag4 cuboctahedra, faces with four equivalent AgDy4Ag8 cuboctahedra, and faces with six equivalent DyAg12 cuboctahedra.

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Materials Data on KDyI3 by Materials Project

KDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight I atoms. There are six shorter (3.60 Å) and two longer (4.03 Å) K–I bond lengths. Dy is bonded to six I atoms to form a mixture of corner and edge-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.11 Å) and two longer (3.13 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 K and two equivalent Dy atoms. In the second I site, I is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing IK2Dy2 tetrahedra.

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Materials Data on Dy4FeSe7 by Materials Project

Dy4FeSe7 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 FeSe6 octahedra, an edgeedge with one FeSe6 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 18–75°. There are a spread of Dy–Se bond distances ranging from 2.87–3.20 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 FeSe6 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 23–68°. There are a spread of Dy–Se bond distances ranging from 2.83–3.11 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 FeSe6 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 50–51°. There are a spread of Dy–Se bond distances ranging from 2.78–2.85 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 FeSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent FeSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Dy–Se bond distances ranging from 2.80–2.91 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent FeSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–Se bond distances ranging from 2.60–2.76 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Fe2+ atom to form distorted SeDy4Fe trigonal bipyramids that share corners with five SeDy3Fe tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Fe2 square pyramids, an edgeedge with one SeDy4 tetrahedra, and edges with two equivalent SeDy4Fe trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with five SeDy3Fe tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Fe2 square pyramids, an edgeedge with one SeDy3Fe tetrahedra, and edges with three SeDy4Fe 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 SeDy3Fe2 square pyramids, corners with four equivalent SeDy3Fe tetrahedra, corners with two equivalent SeDy4Fe trigonal bipyramids, an edgeedge with one SeDy3Fe2 square pyramid, edges with three SeDy3Fe 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 Fe2+ atom to form distorted SeDy3Fe tetrahedra that share corners with four equivalent SeDy3Fe2 square pyramids, corners with three SeDy3Fe tetrahedra, corners with five SeDy4Fe trigonal bipyramids, an edgeedge with one SeDy3Fe2 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 SeDy3Fe2 square pyramid, corners with three SeDy3Fe tetrahedra, corners with four equivalent SeDy4Fe trigonal bipyramids, and edges with three SeDy4Fe trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Fe2+ atoms.

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Materials Data on Pr3Dy by Materials Project

DyPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Pr atoms to form DyPr12 cuboctahedra that share corners with four equivalent DyPr12 cuboctahedra, corners with eight equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen equivalent PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Dy–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Dy and eight Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Dy and eight equivalent Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with four equivalent PrPr8Dy4 cuboctahedra, corners with eight equivalent DyPr12 cuboctahedra, edges with twenty-four PrPr8Dy4 cuboctahedra, faces with six equivalent DyPr12 cuboctahedra, and faces with twelve PrPr8Dy4 cuboctahedra.

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Materials Data on DyCu5 by Materials Project

DyCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.88 Å) and twelve longer (3.24 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy and nine Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuDy3Cu9 cuboctahedra. There are six shorter (2.52 Å) and three longer (2.88 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with twenty-four CuDy3Cu9 cuboctahedra, edges with ten equivalent CuDy4Cu8 cuboctahedra, and faces with twenty-two CuDy3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.

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Materials Data on DyMgAu by Materials Project

MgDyAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.78 Å) and two longer (2.94 Å) Mg–Au bond lengths. Dy is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Dy–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

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Materials Data on DyAgS2 by Materials Project

DyAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Ag–S bond distances ranging from 2.47–3.14 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–75°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.47–3.26 Å. In the fourth Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–80°. There are a spread of Ag–S bond distances ranging from 2.46–3.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–29°. In the third S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 76–78°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 78°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 1–31°. In the eighth S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyWBrO4 by Materials Project

DyWO4Br 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 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.92 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Dy–Br bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Dy–O bond distances ranging from 2.28–2.46 Å. The Dy–Br bond length is 3.01 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ 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+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbDyBr3 by Materials Project

RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.87 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Dy–Br bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second Br site, Br is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗