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DOE OSTI2020

Materials Data on DyAgGe by Materials Project

DyAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.19 Å) and four longer (3.35 Å) Dy–Ag bond lengths. There are one shorter (2.99 Å) and four longer (3.02 Å) Dy–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Dy, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.10 Å. There are two shorter (2.74 Å) and two longer (2.77 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Se3N by Materials Project

Dy3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Dy–N bond length is 2.24 Å. There are a spread of Dy–Se bond distances ranging from 2.83–3.25 Å. In the second Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Dy–N bond lengths are 2.32 Å. There are a spread of Dy–Se bond distances ranging from 2.89–3.35 Å. In the third Dy3+ site, Dy3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing DySe5N octahedra. The Dy–N bond length is 2.18 Å. There are a spread of Dy–Se bond distances ranging from 2.84–3.15 Å. N3- is bonded to four Dy3+ atoms to form NDy4 tetrahedra that share corners with two equivalent SeDy5 square pyramids, corners with two equivalent NDy4 tetrahedra, and edges with three equivalent SeDy5 square pyramids. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. In the second Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 square pyramids that share corners with two equivalent NDy4 tetrahedra, edges with four equivalent SeDy5 square pyramids, and edges with three equivalent NDy4 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInRh by Materials Project

DyRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.07 Å) Dy–Rh bond lengths. There are two shorter (3.21 Å) and four longer (3.33 Å) Dy–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Rh–In bond lengths are 2.76 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Rh–In bond lengths are 2.85 Å. In is bonded in a 4-coordinate geometry to six equivalent Dy and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInNi by Materials Project

DyNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.94 Å) and one longer (3.08 Å) Dy–Ni bond lengths. There are two shorter (3.13 Å) and four longer (3.27 Å) Dy–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Ni–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ni12Sn25 by Materials Project

Dy4Ni12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ni and twelve Sn atoms. All Dy–Ni bond lengths are 3.27 Å. There are six shorter (3.33 Å) and six longer (3.63 Å) Dy–Sn bond lengths. Ni is bonded in a 8-coordinate geometry to two equivalent Dy and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Dy and three equivalent Ni atoms. In the third Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9DyO20 by Materials Project

DyCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight O atoms. All Dy–O bond lengths are 2.38 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the third O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Dy and three Ce atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Dy–O bond distances ranging from 2.26–2.30 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Dy–O bond distances ranging from 2.26–2.31 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.55 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.54 Å. In the fifth 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 2.09–2.50 Å. In the sixth 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 2.09–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.50 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.49 Å. There are fourteen 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 to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ta tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form distorted ODy3Ta tetrahedra that share corners with ten ODy3Ta tetrahedra and edges with three ODy4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four ODy3Ta tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NbO7 by Materials Project

Dy3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.21–2.54 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 2.10–2.59 Å. In the third Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the fourth 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 2.15–2.43 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.80 Å. In the sixth 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 2.13–2.69 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one DyO7 pentagonal bipyramid and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.93–2.35 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.91–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Nb tetrahedra, edges with three ODy4 tetrahedra, and an edgeedge with one ODy3Nb trigonal pyramid. In the second O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form distorted ODy3Nb tetrahedra that share corners with five ODy4 tetrahedra, edges with two ODy4 tetrahedra, and edges with two equivalent ODy3Nb trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra, corners with two equivalent ODy3Nb trigonal pyramids, and edges with two ODy3Nb tetrahedra. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra, corners with two equivalent ODy3Nb trigonal pyramids, and edges with four ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form ODy3Nb tetrahedra that share corners with four ODy4 tetrahedra, a cornercorner with one ODy3Nb trigonal pyramid, and edges with two ODy4 tetrahedra. In the seventh O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form distorted ODy3Nb tetrahedra that share corners with seven ODy3Nb tetrahedra, corners with two equivalent ODy3Nb trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the twelfth O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing ODy3Nb trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Dy3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Y5O12 by Materials Project

Dy3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTe3O8 by Materials Project

DyTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.49 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Te–O bond distances ranging from 1.97–2.23 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Dy and two Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Dy and two Te atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Dy and two equivalent Te atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Dy and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Co3Ge5 by Materials Project

Dy2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.89–3.23 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.71 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.32–2.42 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Dy, three Co, and four Ge atoms. There are two shorter (2.66 Å) and two longer (2.86 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, three Co, and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Dy, three Co, and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCoSi2 by Materials Project

DyCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Dy–Co bond lengths are 3.07 Å. There are a spread of Dy–Si bond distances ranging from 3.02–3.15 Å. Co is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDy3 by Materials Project

LiDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Dy atoms to form LiDy12 cuboctahedra that share corners with twelve equivalent LiDy12 cuboctahedra, edges with twenty-four equivalent DyLi4Dy8 cuboctahedra, faces with six equivalent LiDy12 cuboctahedra, and faces with twelve equivalent DyLi4Dy8 cuboctahedra. All Li–Dy bond lengths are 3.45 Å. Dy is bonded to four equivalent Li and eight equivalent Dy atoms to form DyLi4Dy8 cuboctahedra that share corners with twelve equivalent DyLi4Dy8 cuboctahedra, edges with eight equivalent LiDy12 cuboctahedra, edges with sixteen equivalent DyLi4Dy8 cuboctahedra, faces with four equivalent LiDy12 cuboctahedra, and faces with fourteen equivalent DyLi4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdDy3 by Materials Project

Dy3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with twelve equivalent DyNd4Dy8 cuboctahedra, edges with eight equivalent NdDy12 cuboctahedra, edges with sixteen equivalent DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with fourteen equivalent DyNd4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Nd bond lengths are 3.58 Å. Nd is bonded to twelve equivalent Dy atoms to form NdDy12 cuboctahedra that share corners with twelve equivalent NdDy12 cuboctahedra, edges with twenty-four equivalent DyNd4Dy8 cuboctahedra, faces with six equivalent NdDy12 cuboctahedra, and faces with twelve equivalent DyNd4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrDy3 by Materials Project

Dy3Pr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with twelve equivalent DyPr4Dy8 cuboctahedra, edges with eight equivalent PrDy12 cuboctahedra, edges with sixteen equivalent DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen equivalent DyPr4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.59 Å. All Dy–Pr bond lengths are 3.59 Å. Pr is bonded to twelve equivalent Dy atoms to form PrDy12 cuboctahedra that share corners with twelve equivalent PrDy12 cuboctahedra, edges with twenty-four equivalent DyPr4Dy8 cuboctahedra, faces with six equivalent PrDy12 cuboctahedra, and faces with twelve equivalent DyPr4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Y by Materials Project

Dy3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Y atoms to form DyDy8Y4 cuboctahedra that share corners with twelve equivalent DyDy8Y4 cuboctahedra, edges with eight equivalent YDy12 cuboctahedra, edges with sixteen equivalent DyDy8Y4 cuboctahedra, faces with four equivalent YDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Y4 cuboctahedra. All Dy–Dy bond lengths are 3.56 Å. All Dy–Y bond lengths are 3.56 Å. Y is bonded to twelve equivalent Dy atoms to form YDy12 cuboctahedra that share corners with twelve equivalent YDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Y4 cuboctahedra, faces with six equivalent YDy12 cuboctahedra, and faces with twelve equivalent DyDy8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa3Ru by Materials Project

DyRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Dy–Ru bond lengths are 3.22 Å. There are eight shorter (2.96 Å) and two longer (3.22 Å) Dy–Ga bond lengths. Ru is bonded to four equivalent Dy and eight equivalent Ga atoms to form distorted RuDy4Ga8 cuboctahedra that share corners with four equivalent RuDy4Ga8 cuboctahedra, edges with four equivalent GaDy6 octahedra, and faces with eight equivalent RuDy4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Dy atoms to form GaDy6 octahedra that share corners with six equivalent GaDy6 octahedra and edges with twelve equivalent RuDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Dy, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAlCu by Materials Project

DyCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.91 Å) and four longer (2.93 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.24 Å) Dy–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Al atoms. All Cu–Al bond lengths are 2.62 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Al atoms. All Cu–Al bond lengths are 2.75 Å. Al is bonded in a 12-coordinate geometry to six equivalent Dy, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗