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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.

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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5BiPt2 by Materials Project

Dy5Pt2Bi 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 Bi atoms to form distorted corner-sharing DyBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Dy–Pt bond lengths are 3.02 Å. Both Dy–Bi bond lengths are 3.47 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.94 Å) and two longer (2.98 Å) Dy–Pt bond lengths. Both Dy–Bi bond lengths are 3.34 Å. Pt is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a 10-coordinate geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5BiPd2 by Materials Project

Dy5Pd2Bi 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 Pd and two equivalent Bi atoms to form distorted DyBi2Pd4 octahedra that share corners with six equivalent DyBi2Pd4 octahedra, corners with sixteen equivalent DyBi2Pd3 trigonal bipyramids, and faces with eight equivalent DyBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Pd bond lengths are 3.04 Å. Both Dy–Bi bond lengths are 3.42 Å. In the second Dy site, Dy is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted DyBi2Pd3 trigonal bipyramids that share corners with four equivalent DyBi2Pd4 octahedra, corners with twelve equivalent DyBi2Pd3 trigonal bipyramids, edges with seven equivalent DyBi2Pd3 trigonal bipyramids, faces with two equivalent DyBi2Pd4 octahedra, and a faceface with one DyBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (2.98 Å) and one longer (3.00 Å) Dy–Pd bond lengths. Both Dy–Bi bond lengths are 3.33 Å. Pd 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 Dy5Ni2Bi by Materials Project

Dy5Ni2Bi 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 Ni and two equivalent Bi atoms to form distorted DyNi4Bi2 octahedra that share corners with six equivalent DyNi4Bi2 octahedra, corners with sixteen equivalent DyNi3Bi2 trigonal bipyramids, and faces with eight equivalent DyNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 3.00 Å. Both Dy–Bi bond lengths are 3.40 Å. In the second Dy site, Dy is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted DyNi3Bi2 trigonal bipyramids that share corners with four equivalent DyNi4Bi2 octahedra, corners with twelve equivalent DyNi3Bi2 trigonal bipyramids, edges with seven equivalent DyNi3Bi2 trigonal bipyramids, faces with two equivalent DyNi4Bi2 octahedra, and a faceface with one DyNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. There are two shorter (2.86 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Bi bond lengths are 3.30 Å. Ni is bonded in a 9-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 Dy6MnBi2 by Materials Project

Dy6MnBi2 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 to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing DyMn2Bi2 tetrahedra. Both Dy–Mn bond lengths are 2.89 Å. Both Dy–Bi bond lengths are 3.27 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Dy–Mn bond length is 3.28 Å. All Dy–Bi bond lengths are 3.34 Å. Mn is bonded in a 9-coordinate geometry to nine Dy atoms. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(SiSb)2 by Materials Project

Dy5(SiSb)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 Si and three equivalent Sb atoms to form distorted DySi3Sb3 pentagonal pyramids that share corners with three equivalent DySi4Sb2 octahedra, corners with ten equivalent DySi3Sb3 pentagonal pyramids, edges with seven equivalent DySi3Sb3 pentagonal pyramids, faces with two equivalent DySi4Sb2 octahedra, and faces with two equivalent DySi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are one shorter (2.95 Å) and two longer (3.03 Å) Dy–Si bond lengths. There are a spread of Dy–Sb bond distances ranging from 3.14–3.17 Å. In the second Dy site, Dy is bonded to four equivalent Si and two equivalent Sb atoms to form DySi4Sb2 octahedra that share corners with four equivalent DySi4Sb2 octahedra, corners with twelve equivalent DySi3Sb3 pentagonal pyramids, and faces with eight equivalent DySi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.05 Å) and two longer (3.07 Å) Dy–Si bond lengths. Both Dy–Sb bond lengths are 3.12 Å. Si is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded to seven Dy atoms to form a mixture of distorted corner and edge-sharing SbDy7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CoGe2)2 by Materials Project

Dy3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Dy–Co bond distances ranging from 2.88–3.22 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.33 Å. Co is bonded in a 4-coordinate geometry to four equivalent Dy and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.99 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Dy, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17 by Materials Project

Dy2Fe17 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 in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.20 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 2.37–2.78 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 (2.44 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 Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAl3Ni2 by Materials Project

DyNi2Al3 crystallizes in the hexagonal P6/mmm 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 Ni and twelve Al atoms. All Dy–Ni bond lengths are 3.12 Å. There are six shorter (3.18 Å) and six longer (3.30 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Dy–Ni bond lengths are 2.83 Å. Ni is bonded in a 9-coordinate geometry to three Dy and six Al atoms. There are four shorter (2.48 Å) and two longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ni17 by Materials Project

Dy2Ni17 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 in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.89–3.21 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.83–3.11 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Dy and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Dy and ten Ni atoms to form NiDy2Ni10 cuboctahedra that share corners with fourteen NiDy2Ni10 cuboctahedra, edges with six equivalent NiDy3Ni9 cuboctahedra, and faces with ten NiDy2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Dy and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.51 Å. In the fourth Ni site, Ni is bonded to three Dy and nine Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiDy3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeBi2 by Materials Project

Dy6FeBi2 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 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Dy–Fe bond lengths are 2.83 Å. Both Dy–Bi bond lengths are 3.31 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Dy–Fe bond length is 3.28 Å. All Dy–Bi bond lengths are 3.31 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

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