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DOE OSTI2020

Materials Data on Dy3(CuSn)4 by Materials Project

Dy3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Sn atoms to form distorted edge-sharing DySn6 octahedra. There are four shorter (3.04 Å) and two longer (3.18 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Dy–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.27 Å) Dy–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Dy, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CuGe)4 by Materials Project

Dy3(CuGe)4 crystallizes in the orthorhombic Immm 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 six equivalent Cu and six Ge atoms. There are four shorter (2.99 Å) and two longer (3.07 Å) Dy–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.05 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to six Ge atoms to form distorted edge-sharing DyGe6 octahedra. There are four shorter (2.93 Å) and two longer (3.01 Å) Dy–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Dy, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.52 Å. There are a spread of Cu–Ge bond distances ranging from 2.48–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ru2 by Materials Project

Dy5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.74–3.40 Å. In the second Dy site, Dy is bonded to four equivalent Ru atoms to form distorted edge-sharing DyRu4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.95 Å) Dy–Ru bond lengths. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.83–3.04 Å. Ru is bonded in a 7-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeSb2 by Materials Project

FeDy6Sb2 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 Sb atoms. Both Dy–Fe bond lengths are 2.83 Å. Both Dy–Sb bond lengths are 3.23 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Dy–Fe bond length is 3.28 Å. All Dy–Sb bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Co17 by Materials Project

Dy2Co17 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 2-coordinate geometry to twenty Co atoms. There are a spread of Dy–Co bond distances ranging from 2.90–3.14 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Dy–Co bond distances ranging from 2.95–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two Dy and ten Co atoms to form a mixture of distorted edge, corner, and face-sharing CoDy2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.66 Å. In the second Co site, Co is bonded to two equivalent Dy and ten Co atoms to form CoDy2Co10 cuboctahedra that share corners with twenty-two CoDy3Co9 cuboctahedra, edges with ten CoDy3Co9 cuboctahedra, and faces with eighteen CoDy2Co10 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.55 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 2-coordinate geometry to one Dy and thirteen Co atoms. There are one shorter (2.31 Å) and three longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three Dy and nine Co atoms to form distorted CoDy3Co9 cuboctahedra that share corners with twenty-three CoDy3Co9 cuboctahedra, edges with ten CoDy3Co9 cuboctahedra, and faces with twenty CoDy2Co10 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zn17 by Materials Project

Dy2Zn17 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 Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.14–3.46 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.09–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two Dy and ten Zn atoms to form distorted ZnDy2Zn10 cuboctahedra that share corners with twenty-four ZnDy2Zn10 cuboctahedra, edges with five ZnDy3Zn9 cuboctahedra, and faces with twenty-one ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form ZnDy2Zn10 cuboctahedra that share corners with twenty-two ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with eighteen ZnDy2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Dy and nine Zn atoms to form distorted ZnDy3Zn9 cuboctahedra that share corners with twenty-three ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with twenty ZnDy2Zn10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Dy and thirteen Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy14Ti10O41 by Materials Project

Dy14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–80°. There are a spread of Dy–O bond distances ranging from 2.20–2.33 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 2.22–2.33 Å. In the third 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 2.12–2.39 Å. In the fourth 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 2.23–2.75 Å. In the fifth 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 2.14–2.38 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.50 Å. In the seventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with four DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.75 Å. In the eighth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.64 Å. In the ninth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share an edgeedge with one DyO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.18–2.68 Å. In the tenth 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 2.23–2.65 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with three DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.61 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one DyO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with three DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–76°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy2Ti2 trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form corner-sharing ODy3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy4 tetrahedra and edges with two ODy3Ti tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy4 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with two equivalent ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ni2Sb by Materials Project

Dy5Ni2Sb 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 three equivalent Ni and two equivalent Sb atoms to form distorted DyNi3Sb2 trigonal bipyramids that share corners with four equivalent DyNi4Sb2 octahedra, corners with twelve equivalent DyNi3Sb2 trigonal bipyramids, edges with seven equivalent DyNi3Sb2 trigonal bipyramids, faces with two equivalent DyNi4Sb2 octahedra, and a faceface with one DyNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.87 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Sb bond lengths are 3.25 Å. In the second Dy site, Dy is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted DyNi4Sb2 octahedra that share corners with six equivalent DyNi4Sb2 octahedra, corners with sixteen equivalent DyNi3Sb2 trigonal bipyramids, and faces with eight equivalent DyNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 2.98 Å. Both Dy–Sb bond lengths are 3.35 Å. Ni 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 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↗