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DOE OSTI2020

Materials Data on SmDy3 by Materials Project

Dy3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Sm atoms to form DySm4Dy8 cuboctahedra that share corners with twelve equivalent DySm4Dy8 cuboctahedra, edges with eight equivalent SmDy12 cuboctahedra, edges with sixteen DySm4Dy8 cuboctahedra, faces with four equivalent SmDy12 cuboctahedra, and faces with fourteen DySm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.57 Å. All Dy–Sm bond lengths are 3.57 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Sm atoms to form DySm4Dy8 cuboctahedra that share corners with four equivalent DySm4Dy8 cuboctahedra, corners with eight equivalent SmDy12 cuboctahedra, edges with twenty-four DySm4Dy8 cuboctahedra, faces with six equivalent SmDy12 cuboctahedra, and faces with twelve DySm4Dy8 cuboctahedra. All Dy–Sm bond lengths are 3.57 Å. Sm is bonded to twelve Dy atoms to form SmDy12 cuboctahedra that share corners with four equivalent SmDy12 cuboctahedra, corners with eight equivalent DySm4Dy8 cuboctahedra, edges with eight equivalent SmDy12 cuboctahedra, edges with sixteen equivalent DySm4Dy8 cuboctahedra, faces with four equivalent SmDy12 cuboctahedra, and faces with fourteen DySm4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3Y by Materials Project

Dy3Y is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight 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 DyDy8Y4 cuboctahedra, faces with four equivalent YDy12 cuboctahedra, and faces with fourteen DyDy8Y4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Dy–Dy bond lengths. All Dy–Y bond lengths are 3.56 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Y atoms to form DyDy8Y4 cuboctahedra that share corners with four equivalent DyDy8Y4 cuboctahedra, corners with eight equivalent YDy12 cuboctahedra, edges with twenty-four DyDy8Y4 cuboctahedra, faces with six equivalent YDy12 cuboctahedra, and faces with twelve DyDy8Y4 cuboctahedra. All Dy–Y bond lengths are 3.55 Å. Y is bonded to twelve Dy atoms to form YDy12 cuboctahedra that share corners with four equivalent YDy12 cuboctahedra, corners with eight 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 DyDy8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CeDy3 by Materials Project

Dy3Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Ce atoms to form DyCe4Dy8 cuboctahedra that share corners with twelve equivalent DyCe4Dy8 cuboctahedra, edges with eight equivalent CeDy12 cuboctahedra, edges with sixteen DyCe4Dy8 cuboctahedra, faces with four equivalent CeDy12 cuboctahedra, and faces with fourteen DyCe4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.53 Å. All Dy–Ce bond lengths are 3.53 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Ce atoms to form DyCe4Dy8 cuboctahedra that share corners with four equivalent DyCe4Dy8 cuboctahedra, corners with eight equivalent CeDy12 cuboctahedra, edges with twenty-four DyCe4Dy8 cuboctahedra, faces with six equivalent CeDy12 cuboctahedra, and faces with twelve DyCe4Dy8 cuboctahedra. All Dy–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Dy atoms to form CeDy12 cuboctahedra that share corners with four equivalent CeDy12 cuboctahedra, corners with eight equivalent DyCe4Dy8 cuboctahedra, edges with eight equivalent CeDy12 cuboctahedra, edges with sixteen equivalent DyCe4Dy8 cuboctahedra, faces with four equivalent CeDy12 cuboctahedra, and faces with fourteen DyCe4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3AlNi8 by Materials Project

Dy3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.84 Å) and three longer (3.08 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.01 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.92 Å) and twelve longer (3.22 Å) Dy–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Dy, six Ni, and one Al atom to form distorted NiDy5AlNi6 cuboctahedra that share corners with two equivalent AlDy6Ni6 cuboctahedra, corners with fifteen equivalent NiDy5AlNi6 cuboctahedra, edges with eight equivalent NiDy5AlNi6 cuboctahedra, faces with three equivalent AlDy6Ni6 cuboctahedra, and faces with eleven equivalent NiDy5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.57 Å. The Ni–Al bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. Al is bonded to six equivalent Dy and six equivalent Ni atoms to form distorted AlDy6Ni6 cuboctahedra that share corners with twelve equivalent NiDy5AlNi6 cuboctahedra, edges with six equivalent AlDy6Ni6 cuboctahedra, and faces with eighteen equivalent NiDy5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdDy3 by Materials Project

Dy3Nd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight 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 DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with fourteen DyNd4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Nd bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with four equivalent DyNd4Dy8 cuboctahedra, corners with eight equivalent NdDy12 cuboctahedra, edges with twenty-four DyNd4Dy8 cuboctahedra, faces with six equivalent NdDy12 cuboctahedra, and faces with twelve DyNd4Dy8 cuboctahedra. All Dy–Nd bond lengths are 3.58 Å. Nd is bonded to twelve Dy atoms to form NdDy12 cuboctahedra that share corners with four equivalent NdDy12 cuboctahedra, corners with eight 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 DyNd4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project

Mg5Dy5Al12(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Fe, six Al, and four equivalent Si atoms. Both Mg–Fe bond lengths are 2.70 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Mg–Al bond lengths. All Mg–Si bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent Al atoms. All Mg–Al bond lengths are 2.83 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are four shorter (2.98 Å) and four longer (3.00 Å) Dy–Al bond lengths. The Dy–Si bond length is 2.99 Å. In the second Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. All Dy–Si bond lengths are 2.99 Å. Fe is bonded in a 9-coordinate geometry to two equivalent Mg, four equivalent Al, and three Si atoms. All Fe–Al bond lengths are 2.53 Å. There are one shorter (2.32 Å) and two longer (2.44 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Dy, two equivalent Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.02 Å. There are one shorter (2.57 Å) and two longer (2.84 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three Mg, four equivalent Dy, and two equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Mg, two equivalent Dy, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Dy, two equivalent Fe, and eight equivalent Al atoms to form face-sharing SiDy2Al8Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Nb2Fe15 by Materials Project

Dy2Nb2Fe15 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Nb and eighteen Fe atoms. Both Dy–Nb bond lengths are 2.96 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.25 Å. Nb is bonded in a 3-coordinate geometry to one Dy, one Nb, and twelve Fe atoms. The Nb–Nb bond length is 2.58 Å. There are a spread of Nb–Fe bond distances ranging from 2.60–2.91 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two equivalent Nb, and eight Fe atoms to form distorted FeDy2Nb2Fe8 cuboctahedra that share corners with twenty-two FeDy2Nb2Fe8 cuboctahedra, edges with ten FeDy3NbFe8 cuboctahedra, and faces with eighteen FeDy2Nb2Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.51 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two Dy, two equivalent Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Nb2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to three Dy, one Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3NbFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrDy3 by Materials Project

Dy3Pr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight 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 DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen DyPr4Dy8 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.60 Å) Dy–Dy bond lengths. All Dy–Pr bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent DyPr4Dy8 cuboctahedra, corners with eight equivalent PrDy12 cuboctahedra, edges with twenty-four DyPr4Dy8 cuboctahedra, faces with six equivalent PrDy12 cuboctahedra, and faces with twelve DyPr4Dy8 cuboctahedra. All Dy–Pr bond lengths are 3.60 Å. Pr is bonded to twelve Dy atoms to form PrDy12 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with eight 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 DyPr4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ge2Ru by Materials Project

Dy2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.06–3.19 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.43 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Dy–Ru bond lengths are 3.30 Å. There are a spread of Dy–Ge bond distances ranging from 2.91–3.22 Å. Ru is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy, one Ru, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12Si5S28 by Materials Project

Dy12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–2.94 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.38 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.38 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–2.95 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.36 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–2.95 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.68–3.14 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.13 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.13 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.34–2.39 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded to four Dy3+ atoms to form distorted corner-sharing SDy4 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted square co-planar geometry to four Dy3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted square co-planar geometry to four Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2AlGe3 by Materials Project

AlDy2Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Dy–Al bond lengths are 3.33 Å. There are a spread of Dy–Ge bond distances ranging from 2.98–3.34 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.96–3.07 Å. Al is bonded to two equivalent Dy and four Ge atoms to form distorted AlDy2Ge4 tetrahedra that share corners with two equivalent GeDy4Al3 pentagonal bipyramids and edges with four equivalent AlDy2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.56–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Dy and three equivalent Al atoms to form distorted GeDy4Al3 pentagonal bipyramids that share corners with two equivalent AlDy2Ge4 tetrahedra and edges with six equivalent GeDy4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, one Al, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ge3Ru2 by Materials Project

Dy3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.10–3.21 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Ru and five Ge atoms. All Dy–Ru bond lengths are 3.28 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.39 Å. Ru is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3GeO8 by Materials Project

Dy3GeO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.46 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.40 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Dy and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the third O site, O is bonded to three Dy and one Ge atom to form a mixture of edge and corner-sharing ODy3Ge tetrahedra. In the fourth O site, O is bonded to three Dy and one Ge atom to form a mixture of edge and corner-sharing ODy3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ga9Pt2 by Materials Project

Dy3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form distorted DyGa12 cuboctahedra that share edges with two equivalent GaDy4Ga4Pt4 cuboctahedra and faces with two equivalent DyGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.26 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Dy–Pt bond lengths are 3.08 Å. There are a spread of Dy–Ga bond distances ranging from 3.09–3.50 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.89 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy, four equivalent Pt, and four equivalent Ga atoms to form GaDy4Ga4Pt4 cuboctahedra that share edges with two equivalent DyGa12 cuboctahedra and faces with two equivalent GaDy4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.69 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Pt3 by Materials Project

Dy5Pt3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.03 Å) and four longer (3.04 Å) Dy–Pt bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.90–3.30 Å. In the third Dy site, Dy is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.90–3.30 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Dy atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrDy3 by Materials Project

Dy3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with fourteen DyPr4Dy8 cuboctahedra, edges with six equivalent PrDy12 cuboctahedra, edges with twelve DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with sixteen DyPr4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.57–3.67 Å. There are two shorter (3.59 Å) and two longer (3.64 Å) Dy–Pr bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with fourteen DyPr4Dy8 cuboctahedra, edges with six equivalent PrDy12 cuboctahedra, edges with twelve equivalent DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with sixteen DyPr4Dy8 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.64 Å) Dy–Pr bond lengths. Pr is bonded to twelve Dy atoms to form PrDy12 cuboctahedra that share corners with six equivalent PrDy12 cuboctahedra, corners with twelve DyPr4Dy8 cuboctahedra, edges with eighteen DyPr4Dy8 cuboctahedra, faces with eight equivalent PrDy12 cuboctahedra, and faces with twelve DyPr4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Mg3Co2 by Materials Project

Mg3Dy4Co2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, eight Dy, and one Co atom. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Dy bond distances ranging from 3.26–3.50 Å. The Mg–Co bond length is 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Dy and two equivalent Co atoms. There are four shorter (3.17 Å) and four longer (3.37 Å) Mg–Dy bond lengths. Both Mg–Co bond lengths are 3.02 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted L-shaped geometry to six Mg and two equivalent Co atoms. Both Dy–Co bond lengths are 2.67 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to six Mg and four equivalent Co atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Dy–Co bond lengths. Co is bonded in a 9-coordinate geometry to two Mg, six Dy, and one Co atom. The Co–Co bond length is 2.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2NiAs2 by Materials Project

Dy2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 2.95 Å. There are three shorter (2.89 Å) and three longer (3.07 Å) Dy–As bond lengths. In the second Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 3.13 Å. There are three shorter (2.91 Å) and three longer (3.01 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms. In the second As site, As is bonded to six Dy atoms to form edge-sharing AsDy6 octahedra.

36 MATERIALS SCIENCE↗