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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↗
DOE OSTI2020

Materials Data on Dy2SnAu2 by Materials Project

Dy2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are a spread of Dy–Au bond distances ranging from 3.03–3.06 Å. Both Dy–Sn bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Dy atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Dy atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyBeCu4 by Materials Project

BeDyCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Dy and nine Cu atoms. All Be–Dy bond lengths are 2.92 Å. There are six shorter (2.39 Å) and three longer (2.92 Å) Be–Cu bond lengths. Dy is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.92 Å) and twelve longer (3.18 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Dy, and six equivalent Cu atoms to form distorted CuDy3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuDy4Be2Cu6 cuboctahedra, edges with six equivalent CuDy3Be3Cu6 cuboctahedra, and faces with twenty CuDy3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Dy, and six Cu atoms to form distorted CuDy4Be2Cu6 cuboctahedra that share corners with twenty CuDy3Be3Cu6 cuboctahedra, edges with ten equivalent CuDy4Be2Cu6 cuboctahedra, and faces with sixteen CuDy3Be3Cu6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.61 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Zr by Materials Project

Dy3Zr 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 Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve 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 equivalent DyDy8Zr4 cuboctahedra. All Dy–Dy bond lengths are 3.44 Å. All Dy–Zr bond lengths are 3.44 Å. Zr is bonded to twelve equivalent Dy atoms to form ZrDy12 cuboctahedra that share corners with twelve equivalent ZrDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Zr4 cuboctahedra, faces with six equivalent ZrDy12 cuboctahedra, and faces with twelve equivalent DyDy8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDy6B3O14 by Materials Project

LiDy6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.56 Å. There are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.24–2.43 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.51 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 2.27–2.81 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.27–2.43 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.28–2.41 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.53 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Dy3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Dy3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Dy3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Dy3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Dy3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Dy3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Dy3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AcDy3 by Materials Project

AcDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Dy atoms to form AcDy12 cuboctahedra that share corners with twelve equivalent AcDy12 cuboctahedra, edges with twenty-four equivalent DyAc4Dy8 cuboctahedra, faces with six equivalent AcDy12 cuboctahedra, and faces with twelve equivalent DyAc4Dy8 cuboctahedra. All Ac–Dy bond lengths are 3.65 Å. Dy is bonded to four equivalent Ac and eight equivalent Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with twelve equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen equivalent DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen equivalent DyAc4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTh2 by Materials Project

Th2Dy is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to nine equivalent Th and three equivalent Dy atoms to form ThDy3Th9 cuboctahedra that share corners with three equivalent DyDy6Th6 cuboctahedra, corners with nine equivalent ThDy3Th9 cuboctahedra, edges with nine equivalent DyDy6Th6 cuboctahedra, edges with fifteen equivalent ThDy3Th9 cuboctahedra, faces with six equivalent DyDy6Th6 cuboctahedra, and faces with twelve equivalent ThDy3Th9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.56 Å) Th–Th bond lengths. All Th–Dy bond lengths are 3.59 Å. Dy is bonded to six equivalent Th and six equivalent Dy atoms to form DyDy6Th6 cuboctahedra that share corners with six equivalent ThDy3Th9 cuboctahedra, corners with six equivalent DyDy6Th6 cuboctahedra, edges with six equivalent DyDy6Th6 cuboctahedra, edges with eighteen equivalent ThDy3Th9 cuboctahedra, faces with six equivalent DyDy6Th6 cuboctahedra, and faces with twelve equivalent ThDy3Th9 cuboctahedra. All Dy–Dy bond lengths are 3.56 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2B3O8 by Materials Project

Dy2B3O8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and two equivalent B atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyAlCu4 by Materials Project

DyCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.28 Å) Dy–Cu bond lengths. All Dy–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy, six equivalent Cu, and three equivalent Al atoms to form CuDy3Al3Cu6 cuboctahedra that share corners with nine equivalent AlDy3Cu9 cuboctahedra, corners with twelve equivalent CuDy4Al2Cu6 cuboctahedra, edges with six equivalent CuDy3Al3Cu6 cuboctahedra, faces with three equivalent AlDy3Cu9 cuboctahedra, and faces with twenty CuDy3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Dy, six Cu, and two equivalent Al atoms to form distorted CuDy4Al2Cu6 cuboctahedra that share corners with four equivalent AlDy3Cu9 cuboctahedra, corners with twenty CuDy3Al3Cu6 cuboctahedra, edges with ten equivalent CuDy4Al2Cu6 cuboctahedra, faces with six equivalent AlDy3Cu9 cuboctahedra, and faces with sixteen CuDy3Al3Cu6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Dy and nine Cu atoms to form distorted AlDy3Cu9 cuboctahedra that share corners with twenty-one CuDy3Al3Cu6 cuboctahedra, edges with six equivalent AlDy3Cu9 cuboctahedra, faces with two equivalent AlDy3Cu9 cuboctahedra, and faces with twenty-one CuDy3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDySn2 by Materials Project

LiDySn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Dy and five Sn atoms. All Li–Dy bond lengths are 3.39 Å. There are a spread of Li–Sn bond distances ranging from 2.47–2.68 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.37–3.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Dy atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Dy atoms to form a mixture of distorted edge and face-sharing SnLi4Dy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCdCu by Materials Project

DyCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (2.99 Å) and one longer (3.10 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Dy–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.72 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.87 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Dy and four Cu atoms.

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