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DOE OSTI2020

Materials Data on Ba13Dy8Zn4Pt4O37 by Materials Project

Ba13Dy8Pt4Zn4O37 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and two longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.52 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent PtO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Zn–O bond distances ranging from 1.94–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Zn2+ atom to form distorted OBa5Zn octahedra that share corners with seven OBa3DyZnPt octahedra, edges with eight OBa6 octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Ba2+, one Dy3+, and one Pt4+ atom to form distorted OBa4DyPt octahedra that share corners with nine OBa4DyPt octahedra, edges with five OBa6 octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Ba2+, one Dy3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–61°. In the fourth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with ten OBa6 octahedra and edges with twelve OBa4DyPt octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Pt4+ atom to form distorted OBa4DyPt octahedra that share corners with nine OBa4DyPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Dy3+, and one Pt4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Dy3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KDy(SeO4)2 by Materials Project

KDy(SeO4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.38 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.29 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.69 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Dy3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Dy3+, and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Dy3+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Dy3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Dy3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Dy3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Dy3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Dy3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Te5O13 by Materials Project

Dy2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Dy2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.62 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.78 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.47 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.74 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.54 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrDy2O4 by Materials Project

SrDy2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.26–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing OSr2Dy3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Dy3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTiClO3 by Materials Project

DyTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.49 Å. There are a spread of Dy–Cl bond distances ranging from 2.85–3.17 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODyTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Ti4+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySeClO3 by Materials Project

DySeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing DyCl2O5 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.21–2.39 Å. There are one shorter (2.75 Å) and one longer (2.77 Å) Dy–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CuTe5Br2O13 by Materials Project

Dy2CuTe5O13Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.41 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.35 Å. The Te–Br bond length is 3.16 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.64 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. There are a spread of Te–Br bond distances ranging from 3.25–3.48 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There is two shorter (1.91 Å) and one longer (1.98 Å) Te–O bond length. There are one shorter (3.14 Å) and one longer (3.24 Å) Te–Br bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, one Cu2+, and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, two Te4+, and one Br1- atom. The O–Br bond length is 3.38 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to three Te4+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySCl by Materials Project

DySCl is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent S2- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing DyS4Cl3 pentagonal bipyramids. There are three shorter (2.73 Å) and one longer (2.75 Å) Dy–S bond lengths. There are a spread of Dy–Cl bond distances ranging from 2.81–2.85 Å. S2- is bonded to four equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFe2SiC by Materials Project

DyFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Dy–Si bond lengths. All Dy–C bond lengths are 2.58 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.36 Å) and one longer (2.37 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Dy3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CDy4Fe2 octahedra. The corner-sharing octahedral tilt angles are 23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySiRu2C by Materials Project

DyRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.10 Å) and two longer (3.11 Å) Dy–Si bond lengths. All Dy–C bond lengths are 2.67 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.47 Å) and one longer (2.49 Å) Ru–Si bond lengths. The Ru–C bond length is 1.87 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Dy3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CDy4Ru2 octahedra. The corner-sharing octahedral tilt angles are 23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(DySe2)2 by Materials Project

EuDy2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Dy–Se bond distances ranging from 2.81–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Dy–Se bond distances ranging from 2.84–2.89 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.19–3.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeEu2Dy3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaDy2ZnO5 by Materials Project

BaDy2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Dy3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Dy2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Dy2O7 by Materials Project

Dy2Ce2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first 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 2.19–2.36 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Dy–O bond lengths. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.63 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form OCe2Dy2 tetrahedra that share corners with fourteen OCe2Dy2 tetrahedra and edges with five OCeDy3 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OCeDy3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form OCe2Dy2 tetrahedra that share corners with fourteen OCeDy3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Ce4+ atoms to form OCe3Dy tetrahedra that share corners with fourteen OCe2Dy2 tetrahedra and edges with six OCeDy3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Dy2O9 by Materials Project

Dy2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first 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 2.16–2.45 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 2.16–2.47 Å. There are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.50 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.44 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Dy2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Dy2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Dy2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Dy2 tetrahedra. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form distorted OCe2Dy2 tetrahedra that share corners with fourteen ODy4 tetrahedra and edges with five OCe2Dy2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Dy2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zr2O7 by Materials Project

Dy2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.28 Å) and four longer (2.30 Å) Dy–O bond lengths. 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 2.18–2.33 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with five ODy3Zr tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing ODy3Zr tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Zr4+ atoms to form ODyZr3 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with six ODy3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3DyUFeO9 by Materials Project

Ba3UDyFeO9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.63 Å) and three longer (2.65 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.00 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.68 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.75 Å) and six longer (3.01 Å) Ba–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent FeO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.15 Å) U–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Dy–O bond lengths are 2.19 Å. In the second Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Dy–O bond lengths are 2.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.97 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.04 Å) and three longer (2.08 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Dy3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Dy3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Se3 by Materials Project

Dy2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.48 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing DySe7 pentagonal bipyramids. There are a spread of Dy–Se bond distances ranging from 2.88–2.97 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to five Dy3+ atoms. In the second Se2- site, Se2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 square pyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFeH8C6(N3O2)2 by Materials Project

FeDyC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four DyC6H4(N3O)2 clusters. In each DyC6H4(N3O)2 cluster, Dy3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Dy–N bond lengths. Both Dy–O bond lengths are 2.36 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Dy3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗