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DOE OSTI2020

Materials Data on Sr(DySe2)2 by Materials Project

Sr(DySe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.45 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Dy–Se bond distances ranging from 2.85–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Dy–Se bond distances ranging from 2.81–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Dy3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Dy3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.

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Materials Data on Dy2Ni12P7 by Materials Project

Dy2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. All Dy–P bond lengths are 2.87 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. All Dy–P bond lengths are 2.86 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three DyP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three DyP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four DyP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one DyP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.54 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four DyP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one DyP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.31 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2S3 by Materials Project

Dy2S3 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 to seven S2- atoms to form distorted edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.73–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge, corner, and face-sharing SDy5 square pyramids. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge, corner, and face-sharing SDy5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on DyCuSeO by Materials Project

DyOCuSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Dy–Se bond lengths are 3.21 Å. All Dy–O bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Dy3+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

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Materials Data on DyCuTe2 by Materials Project

DyCuTe2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with four equivalent CuTe4 tetrahedra, edges with six DyTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. There are four shorter (3.10 Å) and two longer (3.14 Å) Dy–Te bond lengths. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with eight equivalent CuTe4 tetrahedra, edges with six DyTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are two shorter (3.04 Å) and four longer (3.08 Å) Dy–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six DyTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with three DyTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are three shorter (2.60 Å) and one longer (2.68 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Dy3+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeDy3Cu2 square pyramids. In the second Te2- site, Te2- is bonded to three Dy3+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeDy3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on K2Dy4Cu4Se9 by Materials Project

K2Dy4Cu4Se9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.99 Å. There are two 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 DySe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent DySe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Dy–Se bond distances ranging from 2.83–2.93 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with three DySe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent DySe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Dy–Se bond distances ranging from 2.81–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent DySe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Cu–Se bond distances ranging from 2.47–2.60 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one DySe6 octahedra, corners with four CuSe4 tetrahedra, and edges with four DySe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–Se bond distances ranging from 2.46–2.62 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, three equivalent Dy3+, and two equivalent Cu1+ atoms to form distorted SeKDy3Cu2 octahedra that share corners with two equivalent SeK2Dy3Cu octahedra and edges with four equivalent SeKDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Dy3+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Dy3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Dy3+, and one Cu1+ atom to form distorted SeK2Dy3Cu octahedra that share corners with two equivalent SeKDy3Cu2 octahedra and edges with four equivalent SeK2Dy3Cu octahedra. The corner-sharing octahedral tilt angles are 41°. In the fifth Se2- site, Se2- is bonded in a square co-planar geometry to two equivalent K1+ and four equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Sb4Au3 by Materials Project

Dy3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Dy–Au bond lengths are 3.04 Å. There are four shorter (3.37 Å) and four longer (3.51 Å) Dy–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.81 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Dy3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Re2Si2C by Materials Project

Dy2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Dy–Si bond distances ranging from 3.02–3.14 Å. Both Dy–C bond lengths are 2.64 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.45 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Dy3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. C4- is bonded to four equivalent Dy3+ and two equivalent Re3+ atoms to form edge-sharing CDy4Re2 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy6Mg(GeS7)2 by Materials Project

MgDy6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.56 Å) and three longer (2.61 Å) Mg–S bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.32 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.24 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3Sc2S7 by Materials Project

Dy3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent ScS6 octahedra and edges with two equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.68 Å) and four longer (2.70 Å) Dy–S bond lengths. 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 2.72–3.03 Å. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent ScS6 octahedra, and edges with five equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third S2- site, S2- is bonded to three Dy3+ and one Sc+2.50+ atom to form distorted SDy3Sc tetrahedra that share corners with three equivalent SDy3Sc tetrahedra, corners with five equivalent SDy2Sc3 trigonal bipyramids, and an edgeedge with one SDy2Sc3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Dy3+ and three equivalent Sc+2.50+ atoms to form distorted SDy2Sc3 trigonal bipyramids that share corners with five equivalent SDy3Sc tetrahedra, an edgeedge with one SDy3Sc tetrahedra, and edges with four equivalent SDy2Sc3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3DyCl6 by Materials Project

Rb3DyCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.68 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.72 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.61–2.66 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.64 Å) and four longer (2.66 Å) Dy–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Dy3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Eu(DyS2)2 by Materials Project

Eu(DyS2)2 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 to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Dy–S bond distances ranging from 2.71–2.76 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the second S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Dy3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Dy3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Au5F21 by Materials Project

Dy2Au5F21 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 9-coordinate geometry to nine F1- atoms. There are a spread of Dy–F bond distances ranging from 2.16–2.56 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Dy–F bond distances ranging from 2.16–2.49 Å. There are five inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Au–F bond length. In the fourth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. In the fifth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Dy3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Dy3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Dy3+ and one Au3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Au3+ atom. In the twenty-first F1- site, F1- is bonded in a linear geometry to two equivalent Dy3+ atoms. In the twenty-second F1- site, F1- is bonded in a linear geometry to two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na3Dy(PO4)2 by Materials Project

Na3Dy(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.58 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.94 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.55 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Dy3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3SbO7 by Materials Project

Dy3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Dy–O bond distances ranging from 2.22–2.46 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ODy3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4C5 by Materials Project

Dy4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Dy–C bond distances ranging from 2.45–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to five C+2.40- atoms to form DyC5 trigonal bipyramids that share corners with two equivalent CDy5C octahedra, corners with four equivalent DyC5 trigonal bipyramids, and edges with two equivalent DyC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Dy–C bond distances ranging from 2.41–2.67 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Dy3+ atoms to form CDy6 octahedra that share corners with four equivalent CDy5C octahedra and edges with six CDy6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Dy3+ and one C+2.40- atom to form CDy5C octahedra that share corners with six CDy6 octahedra, corners with two equivalent DyC5 trigonal bipyramids, and edges with six CDy6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Dy3+ and one C+2.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuDy2O4 by Materials Project

Dy2EuO4 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 to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Dy–O bond distances ranging from 2.27–2.36 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.61–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OEu2Dy3 square pyramids. In the fourth O2- site, O2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OEu2Dy3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Mn3Sb3O14 by Materials Project

Dy2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.51 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.27–2.54 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.22–2.58 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are two shorter (1.96 Å) and four longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (1.99 Å) and four longer (2.01 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.95 Å) and four longer (2.02 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two Mn+2.33+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, one Mn+2.33+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to two Dy3+ and two equivalent Mn+2.33+ atoms to form corner-sharing ODy2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗