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DOE OSTI2020

Materials Data on Dy3S2Cl5 by Materials Project

Dy3S2Cl5 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 two equivalent S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing DyS2Cl5 pentagonal bipyramids. Both Dy–S bond lengths are 2.72 Å. There are a spread of Dy–Cl bond distances ranging from 2.71–2.97 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Dy–S bond lengths are 2.76 Å. There are a spread of Dy–Cl bond distances ranging from 2.71–3.25 Å. S2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCu5 by Materials Project

DyCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.91 Å) and four longer (3.04 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Dy and twelve equivalent Cu atoms to form distorted CuDy4Cu12 tetrahedra that share corners with twelve equivalent CuDy3Cu9 cuboctahedra, faces with twenty-eight equivalent CuDy3Cu9 cuboctahedra, and faces with twelve equivalent CuDy4Cu12 tetrahedra. All Cu–Cu bond lengths are 2.91 Å. In the second Cu site, Cu is bonded to three equivalent Dy and nine Cu atoms to form distorted CuDy3Cu9 cuboctahedra that share corners with eighteen equivalent CuDy3Cu9 cuboctahedra, corners with three equivalent CuDy4Cu12 tetrahedra, edges with six equivalent CuDy3Cu9 cuboctahedra, faces with eighteen equivalent CuDy3Cu9 cuboctahedra, and faces with seven equivalent CuDy4Cu12 tetrahedra. There are three shorter (2.46 Å) and three longer (2.51 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRh5 by Materials Project

DyRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Dy–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Dy and eight Rh atoms to form a mixture of edge, corner, and face-sharing RhDy4Rh8 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Dy and nine Rh atoms. All Rh–Rh bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZn5 by Materials Project

DyZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.06 Å) and twelve longer (3.39 Å) Dy–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form a mixture of face, edge, and corner-sharing ZnDy4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.65 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAl3 by Materials Project

Al3Dy is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, edges with eight equivalent DyAl12 cuboctahedra, edges with sixteen equivalent AlDy4Al8 cuboctahedra, faces with four equivalent DyAl12 cuboctahedra, and faces with eight equivalent AlDy4Al8 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.11 Å) Dy–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a square co-planar geometry to four equivalent Dy and eight equivalent Al atoms. All Al–Al bond lengths are 3.11 Å. In the second Al site, Al is bonded to four equivalent Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with twelve equivalent AlDy4Al8 cuboctahedra, edges with eight equivalent DyAl12 cuboctahedra, edges with eight equivalent AlDy4Al8 cuboctahedra, faces with four equivalent DyAl12 cuboctahedra, and faces with ten equivalent AlDy4Al8 cuboctahedra. All Al–Al bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
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Materials Data on LiDySe2 by Materials Project

LiDySe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent DySe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.93 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.93 Å) Se–Li bond lengths. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on CsDyI3 by Materials Project

CsDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.42 Å. Dy is bonded to six I atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. All Dy–I bond lengths are 3.06 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two equivalent Dy atoms. In the second I site, I is bonded to three equivalent Cs and two equivalent Dy atoms to form a mixture of distorted edge and corner-sharing ICs3Dy2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Si2Cl5O6 by Materials Project

Dy3Si2O6Cl5 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 two O2- and five Cl1- atoms to form distorted DyCl5O2 pentagonal bipyramids that share corners with four equivalent DyCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one DyCl2O6 hexagonal bipyramid, and edges with two equivalent DyCl5O2 pentagonal bipyramids. Both Dy–O bond lengths are 2.23 Å. There are a spread of Dy–Cl bond distances ranging from 2.66–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted DyCl2O6 hexagonal bipyramids that share corners with four equivalent DyCl2O6 hexagonal bipyramids, edges with two equivalent DyCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.35 Å) and two longer (2.89 Å) Dy–O bond lengths. Both Dy–Cl bond lengths are 2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent DyCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Dy3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗