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Materials Data on Dy2Pt by Materials Project

Dy2Pt is Cotunnite structured and 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 to four equivalent Pt atoms to form a mixture of edge and corner-sharing DyPt4 tetrahedra. There are one shorter (2.90 Å) and three longer (2.95 Å) Dy–Pt bond lengths. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.84 Å) and two longer (3.07 Å) Dy–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Nb2S7O30 by Materials Project

Dy2Nb2S7O30 crystallizes in the tetragonal P-42_1m 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 2.28–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Dy and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Dy and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the eighth O site, O is bonded in a linear geometry to one Dy and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21S34Cl by Materials Project

Cs6Dy21S34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. The Cs–Cl bond length is 3.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.62–4.16 Å. The Cs–Cl bond length is 3.43 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form edge-sharing DyS6 octahedra. There are two shorter (2.73 Å) and four longer (2.74 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Dy–S bond distances ranging from 2.65–2.85 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Dy–S bond distances ranging from 2.72–2.80 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Dy–S bond distances ranging from 2.63–2.93 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Dy–S bond distances ranging from 2.71–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.75 Å) and four longer (2.78 Å) Dy–S bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with four SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with three SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth S2- site, S2- is bonded to five Dy3+ atoms to form SDy5 square pyramids that share corners with six SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with six SCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Co by Materials Project

Dy2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Co, and nine equivalent Al atoms. There are one shorter (3.30 Å) and three longer (3.33 Å) Dy–Dy bond lengths. All Dy–Co bond lengths are 3.21 Å. There are three shorter (3.13 Å) and six longer (3.20 Å) Dy–Al bond lengths. Co is bonded to six equivalent Dy and six equivalent Al atoms to form CoDy6Al6 cuboctahedra that share corners with six equivalent CoDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent CoDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Dy, two equivalent Co, and four equivalent Al atoms to form AlDy6Al4Co2 cuboctahedra that share corners with four equivalent CoDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent AlDy6Al4Co2 cuboctahedra, faces with six equivalent CoDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga8Co by Materials Project

Dy2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with twelve GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with eight GaDy4Ga8 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 2.99 Å. There are two shorter (2.97 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with twelve GaDy4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra, edges with four equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with nine GaDy4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ru by Materials Project

Dy3Ru is Cementite structured and 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 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.85–3.22 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Dy–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Al3Os)4 by Materials Project

Dy3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Dy–Os bond lengths are 3.37 Å. There are a spread of Dy–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMg2 by Materials Project

Mg2Dy is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Dy atoms to form a mixture of face, edge, and corner-sharing MgDy6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Dy bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Dy atoms to form a mixture of face, edge, and corner-sharing MgDy6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.52 Å) and four longer (3.54 Å) Mg–Dy bond lengths. Dy is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Dy atoms. There are three shorter (3.68 Å) and one longer (3.72 Å) Dy–Dy bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMnAl by Materials Project

DyMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.30 Å) and two longer (3.36 Å) Dy–Dy bond lengths. There are two shorter (3.11 Å) and four longer (3.23 Å) Dy–Mn bond lengths. There are two shorter (3.18 Å) and four longer (3.19 Å) Dy–Al bond lengths. Mn is bonded to six equivalent Dy, two equivalent Mn, and four equivalent Al atoms to form MnDy6Mn2Al4 cuboctahedra that share corners with eight equivalent AlDy6Mn4Al2 cuboctahedra, corners with ten equivalent MnDy6Mn2Al4 cuboctahedra, edges with six equivalent MnDy6Mn2Al4 cuboctahedra, faces with six equivalent MnDy6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlDy6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.73 Å. All Mn–Al bond lengths are 2.71 Å. Al is bonded to six equivalent Dy, four equivalent Mn, and two equivalent Al atoms to form AlDy6Mn4Al2 cuboctahedra that share corners with eight equivalent MnDy6Mn2Al4 cuboctahedra, corners with ten equivalent AlDy6Mn4Al2 cuboctahedra, edges with six equivalent AlDy6Mn4Al2 cuboctahedra, faces with six equivalent AlDy6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnDy6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyB4(IrRh)2 by Materials Project

DyB4(IrRh)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ir, six equivalent Rh, and twelve B atoms. There are two shorter (2.99 Å) and four longer (3.20 Å) Dy–Ir bond lengths. There are two shorter (2.97 Å) and four longer (3.20 Å) Dy–Rh bond lengths. There are a spread of Dy–B bond distances ranging from 3.05–3.16 Å. Ir is bonded in a 12-coordinate geometry to three equivalent Dy and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.27 Å. Rh is bonded in a 5-coordinate geometry to three equivalent Dy and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, three equivalent Ir, two equivalent Rh, and one B atom. The B–B bond length is 1.84 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Ir, three equivalent Rh, and one B atom. The B–B bond length is 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErFe14B by Materials Project

ErDyFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. The Er–B bond length is 2.84 Å. Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.00–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.76 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Dy, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Dy, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.05 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Dy, and nine Fe atoms to form distorted FeDyEr2Fe9 cuboctahedra that share corners with fourteen FeDyEr2Fe9 cuboctahedra, edges with three FeDyErFe10 cuboctahedra, and faces with twelve FeDyEr2Fe9 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Er, one Dy, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDyErFe10 cuboctahedra. There are one shorter (2.44 Å) and three longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Dy, and eight Fe atoms to form a mixture of corner and face-sharing FeDy2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al by Materials Project

Dy2Al is Cotunnite structured and 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 5-coordinate geometry to five equivalent Al atoms. There are a spread of Dy–Al bond distances ranging from 3.06–3.39 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Dy–Al bond distances ranging from 3.16–3.55 Å. Al is bonded in a 10-coordinate geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Tl3 by Materials Project

Dy5Tl3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent Tl atoms. All Dy–Tl bond lengths are 3.22 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Dy–Tl bond distances ranging from 3.15–3.69 Å. Tl is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Pt by Materials Project

Dy3Pt is Cementite structured and 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 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.85–3.38 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.81 Å) and one longer (2.90 Å) Dy–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga8Fe by Materials Project

Dy2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent GaDy4Ga8 cuboctahedra, and faces with five equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with eight equivalent GaDy4Ga8 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Dy and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21Te34Cl by Materials Project

Cs6Dy21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.98–4.39 Å. The Cs–Cl bond length is 3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.42 Å. The Cs–Cl bond length is 3.63 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form edge-sharing DyTe6 octahedra. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Dy–Te bond distances ranging from 2.98–3.16 Å. In the third Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the fifth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Dy–Te bond distances ranging from 2.96–3.22 Å. In the sixth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the seventh Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–Te bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with four TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with three TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Dy3+ atoms to form TeDy5 square pyramids that share corners with six TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with six TeCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Fe by Materials Project

Dy2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Dy–Dy bond lengths. All Dy–Fe bond lengths are 3.22 Å. There are three shorter (3.14 Å) and six longer (3.20 Å) Dy–Al bond lengths. Fe is bonded to six equivalent Dy and six equivalent Al atoms to form FeDy6Al6 cuboctahedra that share corners with six equivalent FeDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent FeDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al4Fe2 cuboctahedra, faces with six equivalent FeDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Os by Materials Project

Dy3Os is Cementite structured and 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 3-coordinate geometry to three equivalent Os atoms. There are a spread of Dy–Os bond distances ranging from 2.86–3.17 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Dy–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗