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Materials Data on DyFe5 by Materials Project

Fe5Dy crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.89 Å) and twelve longer (3.19 Å) Dy–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Dy and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeDy4Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Fe atoms.

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Materials Data on Dy2Ti2O7 by Materials Project

Dy2Ti2O7 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.72 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 2.23–2.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.45 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Ti–O bond distances ranging from 1.88–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy3Ti tetrahedra and an edgeedge with one ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted corner-sharing ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Ti4+ atoms.

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Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.66 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.46 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.62 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.94 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of Zr–O bond distances ranging from 2.00–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Zr–O bond distances ranging from 2.00–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Zr–O bond distances ranging from 2.00–2.42 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form distorted corner-sharing ODy3Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Dy3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Zr4+ atoms.

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Materials Data on Dy2Ge2O7 by Materials Project

Dy2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 five GeO4 tetrahedra, an edgeedge with one DyO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.84 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.60 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with seven GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.40 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one DyO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one DyO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ge–O bond distances ranging from 1.75–1.89 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ODy3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one Ge4+ atom to form distorted corner-sharing ODy3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ge4+ atoms.

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Materials Data on Dy2S2O by Materials Project

Dy2S2O 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 five S2- and one O2- atom to form a mixture of distorted edge and corner-sharing DyS5O octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Dy–S bond distances ranging from 2.71–2.80 Å. The Dy–O bond length is 2.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to five S2- and three equivalent O2- atoms. There are a spread of Dy–S bond distances ranging from 2.90–3.11 Å. There are two shorter (2.27 Å) and one longer (2.28 Å) Dy–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

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Materials Data on Dy2S2O by Materials Project

Dy2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Dy–S bond distances ranging from 2.74–2.95 Å. The Dy–O bond length is 2.26 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–2.95 Å. There are two shorter (2.26 Å) and one longer (2.29 Å) Dy–O 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 in a 4-coordinate geometry to four Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3Dy4O9 by Materials Project

Ba3Dy4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.81 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.69 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.42 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.30 Å) Dy–O bond lengths. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.46 Å) Dy–O bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.32 Å) Dy–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Dy3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Dy3+ atoms to form a mixture of distorted edge and corner-sharing OBa3Dy2 square pyramids.

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Materials Data on La3Dy by Materials Project

DyLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve La atoms to form DyLa12 cuboctahedra that share corners with four equivalent DyLa12 cuboctahedra, corners with eight equivalent LaLa8Dy4 cuboctahedra, edges with eight equivalent DyLa12 cuboctahedra, edges with sixteen equivalent LaLa8Dy4 cuboctahedra, faces with four equivalent DyLa12 cuboctahedra, and faces with fourteen LaLa8Dy4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Dy–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Dy and eight La atoms to form LaLa8Dy4 cuboctahedra that share corners with twelve equivalent LaLa8Dy4 cuboctahedra, edges with eight equivalent DyLa12 cuboctahedra, edges with sixteen LaLa8Dy4 cuboctahedra, faces with four equivalent DyLa12 cuboctahedra, and faces with fourteen LaLa8Dy4 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Dy and eight equivalent La atoms to form LaLa8Dy4 cuboctahedra that share corners with four equivalent LaLa8Dy4 cuboctahedra, corners with eight equivalent DyLa12 cuboctahedra, edges with twenty-four LaLa8Dy4 cuboctahedra, faces with six equivalent DyLa12 cuboctahedra, and faces with twelve LaLa8Dy4 cuboctahedra.

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Materials Data on Sm3Dy by Materials Project

DySm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Sm atoms to form DySm12 cuboctahedra that share corners with four equivalent DySm12 cuboctahedra, corners with eight equivalent SmSm8Dy4 cuboctahedra, edges with eight equivalent DySm12 cuboctahedra, edges with sixteen equivalent SmSm8Dy4 cuboctahedra, faces with four equivalent DySm12 cuboctahedra, and faces with fourteen SmSm8Dy4 cuboctahedra. All Dy–Sm bond lengths are 3.60 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Dy and eight Sm atoms to form SmSm8Dy4 cuboctahedra that share corners with twelve equivalent SmSm8Dy4 cuboctahedra, edges with eight equivalent DySm12 cuboctahedra, edges with sixteen SmSm8Dy4 cuboctahedra, faces with four equivalent DySm12 cuboctahedra, and faces with fourteen SmSm8Dy4 cuboctahedra. All Sm–Sm bond lengths are 3.60 Å. In the second Sm site, Sm is bonded to four equivalent Dy and eight equivalent Sm atoms to form SmSm8Dy4 cuboctahedra that share corners with four equivalent SmSm8Dy4 cuboctahedra, corners with eight equivalent DySm12 cuboctahedra, edges with twenty-four SmSm8Dy4 cuboctahedra, faces with six equivalent DySm12 cuboctahedra, and faces with twelve SmSm8Dy4 cuboctahedra.

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Materials Data on KDyBr3 by Materials Project

KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗