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DOE OSTI2020

Materials Data on Dy2Fe17 by Materials Project

Dy2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.27 Å. There are four 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 2.41–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with six equivalent FeDy3Fe9 cuboctahedra, and faces with ten FeDy2Fe10 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.60 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyAlCo4 by Materials Project

DyCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to fourteen Co and four equivalent Al atoms. There are a spread of Dy–Co bond distances ranging from 2.85–3.21 Å. All Dy–Al bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Al atoms. All Co–Co bond lengths are 2.46 Å. Both Co–Al bond lengths are 2.52 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Al atoms to form distorted CoDy4Al2Co6 cuboctahedra that share corners with four equivalent AlDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Al2Co6 cuboctahedra, edges with four equivalent AlDy4Co8 cuboctahedra, edges with six equivalent CoDy4Al2Co6 cuboctahedra, faces with four equivalent AlDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.49 Å. Al is bonded to four equivalent Dy and eight Co atoms to form distorted AlDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Al2Co6 cuboctahedra, corners with eight equivalent AlDy4Co8 cuboctahedra, edges with two equivalent AlDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Al2Co6 cuboctahedra, faces with two equivalent AlDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Al2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThRe4 by Materials Project

ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on DyGa5Co by Materials Project

DyCoGa5 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 four equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) Dy–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are four inequivalent Ga sites. In the first 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, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 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 (2.58 Å) and four longer (2.99 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. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C3 by Materials Project

Dy2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
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Materials Data on PmDy3 by Materials Project

Dy3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen equivalent DyPm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.57 Å. All Dy–Pm bond lengths are 3.57 Å. Pm is bonded to twelve equivalent Dy atoms to form PmDy12 cuboctahedra that share corners with twelve equivalent PmDy12 cuboctahedra, edges with twenty-four equivalent DyPm4Dy8 cuboctahedra, faces with six equivalent PmDy12 cuboctahedra, and faces with twelve equivalent DyPm4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2(Ga3Rh)3 by Materials Project

Dy2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.02–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.64 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy9Al5S21 by Materials Project

Dy9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with three DyS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, edges with two DyS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Dy–S bond distances ranging from 2.76–2.91 Å. In the second 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 2.74–3.33 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with three DyS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one DyS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Dy–S bond distances ranging from 2.77–2.93 Å. In the fourth 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 2.72–2.99 Å. In the fifth 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 2.74–3.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with four DyS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one DyS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Dy–S bond distances ranging from 2.76–2.94 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three DyS7 pentagonal bipyramids and edges with two DyS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.23–2.26 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three DyS7 pentagonal bipyramids and an edgeedge with one DyS7 pentagonal bipyramid. There are a spread of Al–S bond distances ranging from 2.23–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, a faceface with one AlS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.42 Å) and three longer (2.46 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share edges with three equivalent DyS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.62 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.64 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.46 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al tetrahedra that share corners with three SDy3Al2 square pyramids and corners with three SDy3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al tetrahedra that share corners with three SDy3Al2 square pyramids and corners with three SDy3Al trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded to three Dy3+ and two Al3+ atoms to form distorted SDy3Al2 square pyramids that share corners with three SDy3Al tetrahedra, a cornercorner with one SDy3Al trigonal pyramid, edges with two equivalent SDy3Al trigonal pyramids, and faces with two equivalent SDy3Al2 square pyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al trigonal pyramids that share a cornercorner with one SDy3Al2 square pyramid, corners with three SDy3Al tetrahedra, edges with two equivalent SDy3Al2 square pyramids, and edges with two equivalent SDy3Al trigonal pyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two Al3+ atoms to form distorted SDy3Al2 square pyramids that share corners with three SDy3Al tetrahedra, a cornercorner with one SDy3Al trigonal pyramid, edges with two equivalent SDy3Al trigonal pyramids, and faces with two equivalent SDy3Al2 square pyramids. In the seventh S2- site, S2- is bonded to three Dy3+ and one Al3+ atom to form distorted SDy3Al trigonal pyramids that share a cornercorner with one SDy3Al2 square pyramid, corners with three SDy3Al tetrahedra, edges with two equivalent SDy3Al2 square pyramids, and edges with two equivalent SDy3Al trigonal pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3Lu by Materials Project

LuDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Dy atoms to form LuDy12 cuboctahedra that share corners with six equivalent LuDy12 cuboctahedra, corners with twelve equivalent DyDy8Lu4 cuboctahedra, edges with eighteen equivalent DyDy8Lu4 cuboctahedra, faces with eight equivalent LuDy12 cuboctahedra, and faces with twelve equivalent DyDy8Lu4 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.59 Å) Lu–Dy bond lengths. Dy is bonded to four equivalent Lu and eight equivalent Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with four equivalent LuDy12 cuboctahedra, corners with fourteen equivalent DyDy8Lu4 cuboctahedra, edges with six equivalent LuDy12 cuboctahedra, edges with twelve equivalent DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with sixteen equivalent DyDy8Lu4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.51–3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCO4 by Materials Project

DyCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.81 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Dy atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPdPb by Materials Project

DyPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.09 Å) and one longer (3.15 Å) Dy–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.39 Å) Dy–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.85 Å. Pb is bonded in a distorted q6 geometry to six equivalent Dy and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCdGa by Materials Project

DyCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.25 Å) and four longer (3.46 Å) Dy–Cd bond lengths. There are one shorter (3.07 Å) and four longer (3.09 Å) Dy–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Dy, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.79 Å) and two longer (2.84 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Ge4 by Materials Project

Al3Dy2Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to two equivalent Al and eight Ge atoms. Both Dy–Al bond lengths are 3.19 Å. There are a spread of Dy–Ge bond distances ranging from 3.10–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.60 Å) and two longer (2.77 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Dy and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.91 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy, three Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.91 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaCo4 by Materials Project

DyCo4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Ga atoms. There are a spread of Dy–Co bond distances ranging from 2.75–3.20 Å. All Dy–Ga bond lengths are 3.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Ga atoms. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Ga atoms to form CoDy4Ga2Co6 cuboctahedra that share corners with four equivalent GaDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Ga2Co6 cuboctahedra, edges with four equivalent GaDy4Co8 cuboctahedra, edges with six equivalent CoDy4Ga2Co6 cuboctahedra, faces with four equivalent GaDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Ga2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Ga bond lengths are 2.49 Å. Ga is bonded to four equivalent Dy and eight Co atoms to form GaDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Ga2Co6 cuboctahedra, corners with eight equivalent GaDy4Co8 cuboctahedra, edges with two equivalent GaDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Ga2Co6 cuboctahedra, faces with two equivalent GaDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Ga2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySnRh by Materials Project

DyRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.00 Å) and one longer (3.10 Å) Dy–Rh bond lengths. There are two shorter (3.17 Å) and four longer (3.33 Å) Dy–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(DyS2)11 by Materials Project

La4(DyS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with three DyS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with four equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Dy–S bond distances ranging from 2.71–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Dy–S bond distances ranging from 2.66–2.80 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, and edges with four DyS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Dy–S bond distances ranging from 2.67–2.81 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, a cornercorner with one DyS7 pentagonal bipyramid, edges with four equivalent DyS6 octahedra, and edges with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Dy–S bond distances ranging from 2.67–2.78 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Dy–S bond distances ranging from 2.66–2.79 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Dy–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.09 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 trigonal bipyramids that share corners with two equivalent SLa2Dy3 square pyramids, corners with two equivalent SLa3Dy2 trigonal bipyramids, corners with two SLaDy3 trigonal pyramids, an edgeedge with one SLa2Dy3 square pyramid, edges with five SLa2Dy3 trigonal bipyramids, and edges with two equivalent SDy4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Dy3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with six SLa2Dy3 trigonal bipyramids, corners with two equivalent SLaDy3 trigonal pyramids, edges with four SLa2Dy3 square pyramids, edges with two SLa2Dy3 trigonal bipyramids, and an edgeedge with one SLaDy3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with two equivalent SLa2Dy3 square pyramids, corners with four SLa3Dy2 trigonal bipyramids, edges with five SLa2Dy3 square pyramids, an edgeedge with one SLa3Dy2 trigonal bipyramid, and edges with two equivalent SLaDy3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two equivalent La+2.75+ atoms to form distorted SLa2Dy3 square pyramids that share corners with four SLa2Dy3 square pyramids, corners with two equivalent SLa3Dy2 trigonal bipyramids, corners with two equivalent SLaDy3 trigonal pyramids, edges with four SLa2Dy3 square pyramids, and edges with three SLa3Dy2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Dy3+ and three La+2.75+ atoms to form distorted SLa3Dy2 trigonal bipyramids that share corners with six SLa2Dy3 square pyramids, corners with four equivalent SDy4 trigonal pyramids, edges with two SLa2Dy3 square pyramids, edges with six SLa2Dy3 trigonal bipyramids, and edges with three SLaDy3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Dy3+ and one La+2.75+ atom to form distorted SLaDy3 trigonal pyramids that share corners with four SLa2Dy3 square pyramids, corners with two SLa2Dy3 trigonal bipyramids, corners with five SLaDy3 trigonal pyramids, edges with three SLa2Dy3 square pyramids, and edges with two equivalent SLa3Dy2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the tenth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 trigonal pyramids that share corners with five SLa2Dy3 trigonal bipyramids, corners with five SLaDy3 trigonal pyramids, edges with three SLa2Dy3 trigonal bipyramids, and edges with two equivalent SDy4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Dy3+ and three La+2.75+ atoms to form distorted SLa3Dy2 trigonal bipyramids that share corners with four SLa2Dy3 square pyramids, corners with two equivalent SLa2Dy3 trigonal bipyramids, a cornercorner with one SLaDy3 trigonal pyramid, edges with three SLa2Dy3 square pyramids, and edges with five SLa2Dy3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Te3N by Materials Project

Dy3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Dy–N bond lengths. There are a spread of Dy–Te bond distances ranging from 3.20–3.39 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Dy–N bond length is 2.22 Å. There are a spread of Dy–Te bond distances ranging from 3.03–3.23 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Dy–N bond length is 2.22 Å. There are a spread of Dy–Te bond distances ranging from 3.06–3.31 Å. N3- is bonded to four Dy3+ atoms to form edge-sharing NDy4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SeOF2 by Materials Project

Dy2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.03 Å) and two longer (3.05 Å) Dy–Se bond lengths. There are one shorter (2.26 Å) and two longer (2.27 Å) Dy–O bond lengths. The Dy–F bond length is 2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Dy–Se bond lengths are 3.05 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–F bond distances ranging from 2.36–2.43 Å. Se2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, corners with two equivalent FDy4 tetrahedra, edges with two equivalent ODy4 tetrahedra, and edges with two equivalent FDy4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the second F1- site, F1- is bonded to four Dy3+ atoms to form distorted FDy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, corners with six equivalent FDy4 tetrahedra, and edges with two equivalent ODy4 tetrahedra.

36 MATERIALS SCIENCE↗