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DOE OSTI2020

Materials Data on SrDy3 by Materials Project

SrDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Dy atoms to form SrDy12 cuboctahedra that share corners with four equivalent SrDy12 cuboctahedra, corners with eight equivalent DySr4Dy8 cuboctahedra, edges with eight equivalent SrDy12 cuboctahedra, edges with sixteen equivalent DySr4Dy8 cuboctahedra, faces with four equivalent SrDy12 cuboctahedra, and faces with fourteen DySr4Dy8 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Sr–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Sr and eight Dy atoms to form DySr4Dy8 cuboctahedra that share corners with twelve equivalent DySr4Dy8 cuboctahedra, edges with eight equivalent SrDy12 cuboctahedra, edges with sixteen DySr4Dy8 cuboctahedra, faces with four equivalent SrDy12 cuboctahedra, and faces with fourteen DySr4Dy8 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to four equivalent Sr and eight equivalent Dy atoms to form DySr4Dy8 cuboctahedra that share corners with four equivalent DySr4Dy8 cuboctahedra, corners with eight equivalent SrDy12 cuboctahedra, edges with twenty-four DySr4Dy8 cuboctahedra, faces with six equivalent SrDy12 cuboctahedra, and faces with twelve DySr4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcDy3 by Materials Project

AcDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Dy atoms to form AcDy12 cuboctahedra that share corners with four equivalent AcDy12 cuboctahedra, corners with eight 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 DyAc4Dy8 cuboctahedra. There are eight shorter (3.65 Å) and four longer (3.68 Å) Ac–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ac and eight Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with twelve equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen DyAc4Dy8 cuboctahedra. There are four shorter (3.65 Å) and four longer (3.68 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to four equivalent Ac and eight equivalent Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with four equivalent DyAc4Dy8 cuboctahedra, corners with eight equivalent AcDy12 cuboctahedra, edges with twenty-four DyAc4Dy8 cuboctahedra, faces with six equivalent AcDy12 cuboctahedra, and faces with twelve DyAc4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6CoTe2 by Materials Project

Dy6CoTe2 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 Co and four equivalent Te atoms. The Dy–Co bond length is 3.36 Å. All Dy–Te bond lengths are 3.20 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Dy–Co bond lengths are 2.77 Å. Both Dy–Te bond lengths are 3.27 Å. Co is bonded in a 6-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 Dy3(P3Pd10)2 by Materials Project

Dy3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to sixteen Pd atoms to form distorted DyPd16 tetrahedra that share edges with six equivalent DyPd16 tetrahedra and faces with four equivalent DyP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Dy–Pd bond lengths. In the second Dy site, Dy is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing DyP6Pd12 cuboctahedra. All Dy–Pd bond lengths are 3.00 Å. All Dy–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Dy, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Dy, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.00 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Dy and eight Pd atoms.

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. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.94 Å) and four longer (3.10 Å) Dy–Au bond lengths. All Dy–Sn bond lengths are 3.54 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (3.02 Å) Dy–Au bond lengths. All Dy–Sn bond lengths are 3.46 Å. Au is bonded in a 9-coordinate geometry to six Dy and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.12 Å. Sn is bonded to eight Dy and four equivalent Au atoms to form a mixture of distorted corner and face-sharing SnDy8Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbDy3 by Materials Project

YbDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Dy atoms to form YbDy12 cuboctahedra that share corners with four equivalent YbDy12 cuboctahedra, corners with eight equivalent DyYb4Dy8 cuboctahedra, edges with eight equivalent YbDy12 cuboctahedra, edges with sixteen equivalent DyYb4Dy8 cuboctahedra, faces with four equivalent YbDy12 cuboctahedra, and faces with fourteen DyYb4Dy8 cuboctahedra. All Yb–Dy bond lengths are 3.58 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Yb and eight Dy atoms to form DyYb4Dy8 cuboctahedra that share corners with twelve equivalent DyYb4Dy8 cuboctahedra, edges with eight equivalent YbDy12 cuboctahedra, edges with sixteen DyYb4Dy8 cuboctahedra, faces with four equivalent YbDy12 cuboctahedra, and faces with fourteen DyYb4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to four equivalent Yb and eight equivalent Dy atoms to form DyYb4Dy8 cuboctahedra that share corners with four equivalent DyYb4Dy8 cuboctahedra, corners with eight equivalent YbDy12 cuboctahedra, edges with twenty-four DyYb4Dy8 cuboctahedra, faces with six equivalent YbDy12 cuboctahedra, and faces with twelve DyYb4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ga5 by Materials Project

Dy3Ga5 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 nine Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.86–3.28 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.98–3.32 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.89 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Dy and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.06 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Dy and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Co2Bi by Materials Project

Dy5Co2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Co and two equivalent Bi atoms to form distorted DyCo4Bi2 octahedra that share corners with six equivalent DyCo4Bi2 octahedra, corners with sixteen equivalent DyCo3Bi2 square pyramids, and faces with eight equivalent DyCo3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Co bond lengths are 2.98 Å. Both Dy–Bi bond lengths are 3.36 Å. In the second Dy site, Dy is bonded to three equivalent Co and two equivalent Bi atoms to form distorted DyCo3Bi2 square pyramids that share corners with four equivalent DyCo4Bi2 octahedra, corners with twelve equivalent DyCo3Bi2 square pyramids, edges with seven equivalent DyCo3Bi2 square pyramids, faces with two equivalent DyCo4Bi2 octahedra, and a faceface with one DyCo3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 40–60°. There are one shorter (2.83 Å) and two longer (2.84 Å) Dy–Co bond lengths. Both Dy–Bi bond lengths are 3.32 Å. Co is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7Rh3 by Materials Project

Dy7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Dy–Rh bond lengths are 2.80 Å. In the second Dy site, Dy is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Dy–Rh bond lengths are 2.82 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Dy–Rh bond lengths are 2.87 Å. Rh is bonded in a 6-coordinate geometry to six Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5SbPt2 by Materials Project

Dy5Pt2Sb crystallizes in the tetragonal I4/mcm 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 and two equivalent Sb atoms to form distorted corner-sharing DySb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Dy–Pt bond lengths are 3.00 Å. Both Dy–Sb bond lengths are 3.42 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Dy–Pt bond lengths. Both Dy–Sb bond lengths are 3.29 Å. Pt is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5SbAu2 by Materials Project

Dy5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Au and two equivalent Sb atoms to form corner-sharing DySb2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Au bond lengths are 3.15 Å. Both Dy–Sb bond lengths are 3.25 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Sb atoms. There are one shorter (3.01 Å) and two longer (3.02 Å) Dy–Au bond lengths. Both Dy–Sb bond lengths are 3.37 Å. Au is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(GeSb)2 by Materials Project

Dy5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted DyGe3Sb3 pentagonal pyramids that share corners with three equivalent DyGe4Sb2 octahedra, corners with ten equivalent DyGe3Sb3 pentagonal pyramids, edges with seven equivalent DyGe3Sb3 pentagonal pyramids, faces with two equivalent DyGe4Sb2 octahedra, and faces with two equivalent DyGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Dy–Ge bond distances ranging from 2.94–3.09 Å. There are a spread of Dy–Sb bond distances ranging from 3.13–3.19 Å. In the second Dy site, Dy is bonded to four equivalent Ge and two equivalent Sb atoms to form DyGe4Sb2 octahedra that share corners with four equivalent DyGe4Sb2 octahedra, corners with twelve equivalent DyGe3Sb3 pentagonal pyramids, and faces with eight equivalent DyGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.06 Å) and two longer (3.08 Å) Dy–Ge bond lengths. Both Dy–Sb bond lengths are 3.10 Å. Ge is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded to seven Dy atoms to form a mixture of distorted edge and corner-sharing SbDy7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiP by Materials Project

DyNiP is hexagonal omega structure-derived 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 six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing DyNi6P6 cuboctahedra. All Dy–Ni bond lengths are 2.99 Å. All Dy–P bond lengths are 2.95 Å. In the second Dy site, Dy is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing DyNi6P6 cuboctahedra. All Dy–Ni bond lengths are 2.93 Å. All Dy–P bond lengths are 2.98 Å. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent P atoms. All Ni–P bond lengths are 2.25 Å. P is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3FeB7 by Materials Project

Dy3FeB7 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 11-coordinate geometry to eleven B atoms. There are a spread of Dy–B bond distances ranging from 2.61–2.71 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.67 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. All Fe–B bond lengths are 2.27 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Dy and three B atoms. There is one shorter (1.90 Å) and two longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Dy, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Fe, and three B atoms. There is one shorter (1.71 Å) and one longer (1.96 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to four equivalent Dy, two equivalent Fe, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5BiAu2 by Materials Project

Dy5Au2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Au and two equivalent Bi atoms to form corner-sharing DyBi2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Au bond lengths are 3.16 Å. Both Dy–Bi bond lengths are 3.28 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Bi atoms. There are one shorter (3.01 Å) and two longer (3.02 Å) Dy–Au bond lengths. Both Dy–Bi bond lengths are 3.40 Å. Au is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiAs by Materials Project

DyNiAs is hexagonal omega structure-derived 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 six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 2.95 Å. All Dy–As bond lengths are 3.09 Å. In the second Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 3.14 Å. All Dy–As bond lengths are 2.99 Å. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2PdPt by Materials Project

Dy2PtPd crystallizes in the orthorhombic Pmc2_1 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 four equivalent Pt and three equivalent Pd atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Dy–Pt bond lengths. There are a spread of Dy–Pd bond distances ranging from 2.88–3.02 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Pd atoms. There are a spread of Dy–Pt bond distances ranging from 2.87–3.01 Å. There are two shorter (2.98 Å) and two longer (3.01 Å) Dy–Pd bond lengths. Pt is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pd atoms. Both Pt–Pd bond lengths are 2.91 Å. Pd is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaDy3 by Materials Project

CaDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Dy atoms to form CaDy12 cuboctahedra that share corners with four equivalent CaDy12 cuboctahedra, corners with eight equivalent DyCa4Dy8 cuboctahedra, edges with eight equivalent CaDy12 cuboctahedra, edges with sixteen equivalent DyCa4Dy8 cuboctahedra, faces with four equivalent CaDy12 cuboctahedra, and faces with fourteen DyCa4Dy8 cuboctahedra. All Ca–Dy bond lengths are 3.60 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ca and eight Dy atoms to form DyCa4Dy8 cuboctahedra that share corners with twelve equivalent DyCa4Dy8 cuboctahedra, edges with eight equivalent CaDy12 cuboctahedra, edges with sixteen DyCa4Dy8 cuboctahedra, faces with four equivalent CaDy12 cuboctahedra, and faces with fourteen DyCa4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.60 Å. In the second Dy site, Dy is bonded to four equivalent Ca and eight equivalent Dy atoms to form DyCa4Dy8 cuboctahedra that share corners with four equivalent DyCa4Dy8 cuboctahedra, corners with eight equivalent CaDy12 cuboctahedra, edges with twenty-four DyCa4Dy8 cuboctahedra, faces with six equivalent CaDy12 cuboctahedra, and faces with twelve DyCa4Dy8 cuboctahedra.

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