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DOE OSTI2020

Materials Data on Tb3Dy by Materials Project

DyTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Tb atoms to form DyTb12 cuboctahedra that share corners with four equivalent DyTb12 cuboctahedra, corners with eight equivalent TbTb8Dy4 cuboctahedra, edges with eight equivalent DyTb12 cuboctahedra, edges with sixteen equivalent TbTb8Dy4 cuboctahedra, faces with four equivalent DyTb12 cuboctahedra, and faces with fourteen TbTb8Dy4 cuboctahedra. All Dy–Tb bond lengths are 3.56 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Dy and eight Tb atoms to form TbTb8Dy4 cuboctahedra that share corners with twelve equivalent TbTb8Dy4 cuboctahedra, edges with eight equivalent DyTb12 cuboctahedra, edges with sixteen TbTb8Dy4 cuboctahedra, faces with four equivalent DyTb12 cuboctahedra, and faces with fourteen TbTb8Dy4 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. In the second Tb site, Tb is bonded to four equivalent Dy and eight equivalent Tb atoms to form TbTb8Dy4 cuboctahedra that share corners with four equivalent TbTb8Dy4 cuboctahedra, corners with eight equivalent DyTb12 cuboctahedra, edges with twenty-four TbTb8Dy4 cuboctahedra, faces with six equivalent DyTb12 cuboctahedra, and faces with twelve TbTb8Dy4 cuboctahedra.

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Materials Data on DyAg3 by Materials Project

Ag3Dy is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ag atoms to form DyAg12 cuboctahedra that share corners with four equivalent DyAg12 cuboctahedra, corners with twenty-four AgDy4Ag4 cuboctahedra, edges with eight equivalent DyAg12 cuboctahedra, edges with eight equivalent AgDy4Ag4 cuboctahedra, faces with four equivalent DyAg12 cuboctahedra, and faces with six equivalent AgDy4Ag8 cuboctahedra. There are eight shorter (3.06 Å) and four longer (3.13 Å) Dy–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Dy and four equivalent Ag atoms to form distorted AgDy4Ag4 cuboctahedra that share corners with eight equivalent DyAg12 cuboctahedra, corners with sixteen AgDy4Ag4 cuboctahedra, edges with four equivalent DyAg12 cuboctahedra, edges with sixteen AgDy4Ag4 cuboctahedra, and faces with six equivalent AgDy4Ag4 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. In the second Ag site, Ag is bonded to four equivalent Dy and eight equivalent Ag atoms to form distorted AgDy4Ag8 cuboctahedra that share corners with eight equivalent DyAg12 cuboctahedra, corners with twenty AgDy4Ag4 cuboctahedra, edges with sixteen AgDy4Ag4 cuboctahedra, faces with four equivalent AgDy4Ag8 cuboctahedra, and faces with six equivalent DyAg12 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on KDyI3 by Materials Project

KDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight I atoms. There are six shorter (3.60 Å) and two longer (4.03 Å) K–I bond lengths. Dy is bonded to six I atoms to form a mixture of corner and edge-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.11 Å) and two longer (3.13 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing IK2Dy2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy4FeSe7 by Materials Project

Dy4FeSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four DySe6 octahedra, corners with four equivalent FeSe6 octahedra, an edgeedge with one FeSe6 octahedra, edges with three equivalent DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–75°. There are a spread of Dy–Se bond distances ranging from 2.87–3.20 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with two equivalent FeSe6 octahedra, corners with six DySe6 octahedra, edges with four DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Dy–Se bond distances ranging from 2.83–3.11 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, a cornercorner with one FeSe6 octahedra, corners with four DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, and edges with six DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Dy–Se bond distances ranging from 2.78–2.85 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent FeSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent FeSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Dy–Se bond distances ranging from 2.80–2.91 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent FeSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–Se bond distances ranging from 2.60–2.76 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Fe2+ atom to form distorted SeDy4Fe trigonal bipyramids that share corners with five SeDy3Fe tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Fe2 square pyramids, an edgeedge with one SeDy4 tetrahedra, and edges with two equivalent SeDy4Fe trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with five SeDy3Fe tetrahedra, corners with two equivalent SeDy5 trigonal bipyramids, edges with two equivalent SeDy3Fe2 square pyramids, an edgeedge with one SeDy3Fe tetrahedra, and edges with three SeDy4Fe trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with four equivalent SeDy3Fe tetrahedra, corners with two equivalent SeDy4Fe trigonal bipyramids, an edgeedge with one SeDy3Fe2 square pyramid, edges with three SeDy3Fe tetrahedra, and edges with two equivalent SeDy5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Fe2+ atom to form distorted SeDy3Fe tetrahedra that share corners with four equivalent SeDy3Fe2 square pyramids, corners with three SeDy3Fe tetrahedra, corners with five SeDy4Fe trigonal bipyramids, an edgeedge with one SeDy3Fe2 square pyramid, and an edgeedge with one SeDy5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share a cornercorner with one SeDy3Fe2 square pyramid, corners with three SeDy3Fe tetrahedra, corners with four equivalent SeDy4Fe trigonal bipyramids, and edges with three SeDy4Fe trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Fe2+ atoms.

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Materials Data on Pr3Dy by Materials Project

DyPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Pr atoms to form DyPr12 cuboctahedra that share corners with four equivalent DyPr12 cuboctahedra, corners with eight equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen equivalent PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Dy–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Dy and eight Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Dy and eight equivalent Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with four equivalent PrPr8Dy4 cuboctahedra, corners with eight equivalent DyPr12 cuboctahedra, edges with twenty-four PrPr8Dy4 cuboctahedra, faces with six equivalent DyPr12 cuboctahedra, and faces with twelve PrPr8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on DyCu5 by Materials Project

DyCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.88 Å) and twelve longer (3.24 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy and nine Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuDy3Cu9 cuboctahedra. There are six shorter (2.52 Å) and three longer (2.88 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with twenty-four CuDy3Cu9 cuboctahedra, edges with ten equivalent CuDy4Cu8 cuboctahedra, and faces with twenty-two CuDy3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyMgAu by Materials Project

MgDyAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.78 Å) and two longer (2.94 Å) Mg–Au bond lengths. Dy is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Dy–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyAgS2 by Materials Project

DyAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Ag–S bond distances ranging from 2.47–3.14 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–75°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.47–3.26 Å. In the fourth Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–80°. There are a spread of Ag–S bond distances ranging from 2.46–3.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–29°. In the third S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 76–78°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 78°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 1–31°. In the eighth S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on DyWBrO4 by Materials Project

DyWO4Br crystallizes in the triclinic P-1 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 five O2- and three Br1- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.92 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Dy–Br bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Dy–O bond distances ranging from 2.28–2.46 Å. The Dy–Br bond length is 3.01 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Dy3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Dy3+ atoms.

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Materials Data on RbDyBr3 by Materials Project

RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.87 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Dy–Br bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second Br site, Br is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyMgGa by Materials Project

MgDyGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.84 Å) Mg–Ga bond lengths. Dy is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.08 Å) and four longer (3.11 Å) Dy–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga12Fe by Materials Project

Dy4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.05 Å) Dy–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Fe–Ga bond lengths are 2.42 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.85 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Fe, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyRe2 by Materials Project

DyRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Dy–Re bond distances ranging from 3.16–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Dy and six Re atoms to form a mixture of edge, corner, and face-sharing ReDy6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3DyS4 by Materials Project

DySm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six S atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.77 Å) and two longer (2.83 Å) Dy–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent DyS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.80 Å) and four longer (2.83 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent DyS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.83 Å) and four longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to two equivalent Dy and four Sm atoms to form SSm4Dy2 octahedra that share corners with six equivalent SSm4Dy2 octahedra and edges with twelve SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third S site, S is bonded to two equivalent Dy and four equivalent Sm atoms to form a mixture of edge and corner-sharing SSm4Dy2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyN7O15 by Materials Project

Dy(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Dy(NO3)5 clusters. In each Dy(NO3)5 cluster, Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.42–2.55 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTa3 by Materials Project

DyTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.98 Å) and six longer (3.44 Å) Dy–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.98 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Dy and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyO2 by Materials Project

DyO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m 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 2.25–2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Dy atoms. In the second O site, O is bonded to four equivalent Dy atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTc2 by Materials Project

DyTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Dy–Tc bond distances ranging from 3.15–3.18 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Dy and six equivalent Tc atoms to form a mixture of edge, face, and corner-sharing TcDy6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the second Tc site, Tc is bonded to six equivalent Dy and six Tc atoms to form a mixture of edge, face, and corner-sharing TcDy6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗