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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↗
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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↗
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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↗
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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↗
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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↗
DOE OSTI2020

Materials Data on Dy2Fe17CN by Materials Project

Dy2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.04–3.34 Å. The Dy–C bond length is 2.52 Å. The Dy–N bond length is 2.44 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.59 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.56 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy2Fe10 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy3Fe9 cuboctahedra, edges with two equivalent FeDy3Fe9 cuboctahedra, faces with ten FeDy3Fe9 cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. The Fe–Fe bond length is 2.49 Å. The Fe–N bond length is 1.89 Å. In the tenth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe10 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThFe14B by Materials Project

ThDyFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Dy, sixteen Fe, and one B atom. The Th–Th bond length is 3.57 Å. Both Th–Dy bond lengths are 3.79 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.36 Å. The Th–B bond length is 2.88 Å. Dy is bonded in a 10-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.23 Å. Both Dy–B bond lengths are 3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.75 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Dy, seven Fe, and one B atom. There are one shorter (2.55 Å) and one longer (2.58 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded to two equivalent Th, two equivalent Dy, and eight Fe atoms to form FeDy2Th2Fe8 cuboctahedra that share corners with twelve FeDy2Th2Fe8 cuboctahedra and faces with four equivalent FeDyTh2Fe9 cuboctahedra. In the sixth Fe site, Fe is bonded to two equivalent Th, one Dy, and nine Fe atoms to form distorted FeDyTh2Fe9 cuboctahedra that share corners with eight FeDy2Th2Fe8 cuboctahedra, an edgeedge with one FeDyTh2Fe9 cuboctahedra, and faces with four FeDy2Th2Fe8 cuboctahedra. The Fe–Fe bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to one Th, two equivalent Dy, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Zr by Materials Project

Dy3Zr is beta Cu3Ti-like 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 Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen DyDy8Zr4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.45 Å) Dy–Dy bond lengths. All Dy–Zr bond lengths are 3.44 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with four equivalent DyDy8Zr4 cuboctahedra, corners with eight equivalent ZrDy12 cuboctahedra, edges with twenty-four DyDy8Zr4 cuboctahedra, faces with six equivalent ZrDy12 cuboctahedra, and faces with twelve DyDy8Zr4 cuboctahedra. All Dy–Zr bond lengths are 3.45 Å. Zr is bonded to twelve Dy atoms to form ZrDy12 cuboctahedra that share corners with four equivalent ZrDy12 cuboctahedra, corners with eight equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen equivalent DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen DyDy8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12Ge5S28 by Materials Project

Dy12Ge5S28 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 2.77–2.96 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–2.96 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–2.96 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 2.74–2.97 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.71–2.99 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 2.78–2.98 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 2.68–3.08 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 2.78–3.16 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 2.78–3.16 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 2.69–3.08 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 2.79–3.15 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 2.69–3.07 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.18–2.26 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.24 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.41–2.49 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMnSn2 by Materials Project

DyMnSn2 crystallizes in the orthorhombic Pbam 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 Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.10–3.36 Å. In the second Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.06–3.31 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.90 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.81–2.88 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Dy and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Dy and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(GeRh)2 by Materials Project

Dy3(RhGe)2 crystallizes in the orthorhombic Pbcm 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 four equivalent Rh and five Ge atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.01–3.31 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Dy–Rh bond distances ranging from 2.91–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.36 Å. Rh is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Dy and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Si2O7 by Materials Project

Dy2Si2O7 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 O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.63 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 2.23–2.71 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 2.29–2.77 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 2.28–2.77 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.77 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.42 Å. In the eighth 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 2.21–2.42 Å. In the ninth 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 2.29–2.56 Å. In the tenth 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 2.28–2.59 Å. In the eleventh 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 2.24–2.49 Å. In the twelfth 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 2.23–2.65 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.74 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmDy3 by Materials Project

Dy3Pm 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 Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.55–3.65 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. Pm is bonded to twelve Dy atoms to form PmDy12 cuboctahedra that share corners with six equivalent PmDy12 cuboctahedra, corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eighteen DyPm4Dy8 cuboctahedra, faces with eight equivalent PmDy12 cuboctahedra, and faces with twelve DyPm4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeTe2 by Materials Project

Dy6FeTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Dy–Fe bond length is 3.31 Å. All Dy–Te bond lengths are 3.23 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Dy–Fe bond lengths are 2.79 Å. Both Dy–Te bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Te is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3MnB7 by Materials Project

Dy3MnB7 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 10-coordinate geometry to ten B atoms. There are a spread of Dy–B bond distances ranging from 2.60–2.68 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Dy–B bond distances ranging from 2.61–2.74 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.28 Å) Mn–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Dy, two equivalent Mn, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.95 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Dy, two equivalent Mn, and three B atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Dy and three B atoms. Both B–B bond lengths are 1.96 Å.

36 MATERIALS SCIENCE↗