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Materials Data on Dy2TeO6 by Materials Project

Dy2TeO6 crystallizes in the orthorhombic P2_12_12_1 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 seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.60 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Dy–O bond distances ranging from 2.29–2.47 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Dy3+ and one Te6+ atom to form distorted corner-sharing ODy3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SiO5 by Materials Project

Dy2SiO5 crystallizes in the monoclinic C2/c 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 distorted DyO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.33 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 2.21–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SiO5 by Materials Project

Dy2SiO5 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 seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with three equivalent SiO5 trigonal bipyramids, edges with five DyO7 hexagonal pyramids, and edges with two equivalent SiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.24–2.49 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, a cornercorner with one SiO5 trigonal bipyramid, edges with seven DyO7 hexagonal pyramids, and edges with two equivalent SiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.36 Å. Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with four DyO7 hexagonal pyramids, corners with two equivalent SiO5 trigonal bipyramids, and edges with four DyO7 hexagonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one Si4+ atom to form distorted ODy3Si tetrahedra that share corners with eight ODy4 tetrahedra and edges with three ODy3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Si4+ atom to form distorted ODy3Si tetrahedra that share corners with eight ODy4 tetrahedra and edges with two equivalent ODy3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaO3 by Materials Project

DyGaO3 crystallizes in the hexagonal P6_3cm 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 seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.50 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.37 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form ODy3Ga tetrahedra that share corners with ten ODy3Ga tetrahedra, corners with two equivalent ODyGa3 trigonal pyramids, edges with three equivalent ODy3Ga tetrahedra, and edges with two equivalent ODyGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form distorted ODy3Ga tetrahedra that share corners with ten ODy3Ga tetrahedra, corners with four equivalent ODyGa3 trigonal pyramids, edges with three equivalent ODy3Ga tetrahedra, and an edgeedge with one ODyGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent Ga3+ atoms to form distorted ODyGa3 trigonal pyramids that share corners with six equivalent ODy3Ga tetrahedra, corners with six ODyGa3 trigonal pyramids, and edges with three equivalent ODy3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent Ga3+ atoms to form ODyGa3 trigonal pyramids that share corners with six equivalent ODy3Ga tetrahedra, corners with six equivalent ODyGa3 trigonal pyramids, and edges with three equivalent ODy3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TeO6 by Materials Project

Dy2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 distorted DyO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent DyO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Dy–O bond distances ranging from 2.25–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent DyO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent DyO6 octahedra and edges with three equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent DyO6 octahedra and edges with three equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sb2O7 by Materials Project

Dy2Sb2O7 crystallizes in the orthorhombic Imma 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 distorted DyO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are two shorter (2.23 Å) and four longer (2.38 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.60 Å) Dy–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent DyO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There is two shorter (1.94 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are two shorter (2.26 Å) and four longer (2.34 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Sb4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Sb4+ atom to form a mixture of edge and corner-sharing ODy3Sb tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2SeO2 by Materials Project

Dy2O2Se crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Dy–Se bond lengths are 3.32 Å. All Dy–O bond lengths are 2.23 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Dy3+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SeO2 by Materials Project

Dy2O2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Dy–Se bond lengths are 2.98 Å. All Dy–O bond lengths are 2.29 Å. Se2- is bonded to six equivalent Dy3+ atoms to form distorted SeDy6 octahedra that share corners with twelve equivalent ODy4 tetrahedra, edges with six equivalent SeDy6 octahedra, and edges with six equivalent ODy4 tetrahedra. O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with six equivalent SeDy6 octahedra, corners with six equivalent ODy4 tetrahedra, edges with three equivalent SeDy6 octahedra, and edges with three equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2WO6 by Materials Project

Dy2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. 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 three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–34°. There are a spread of Dy–O bond distances ranging from 2.27–2.44 Å. In the second 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 2.23–2.54 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with two equivalent ODy2W2 trigonal pyramids, edges with two equivalent ODy4 tetrahedra, and an edgeedge with one ODy2W2 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent W6+ atoms to form distorted ODy2W2 trigonal pyramids that share corners with two equivalent ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and edges with two equivalent ODy2W2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2WO6 by Materials Project

Dy2WO6 crystallizes in the orthorhombic P2_12_12_1 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 seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.60 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Dy–O bond distances ranging from 2.30–2.41 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar 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 4-coordinate geometry to three Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form distorted corner-sharing ODy3W tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 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 seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent DyO7 hexagonal pyramids, edges with three equivalent DyO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.34–2.37 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 DyO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent DyO7 hexagonal pyramids, edges with two equivalent DyO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.28–2.39 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with three equivalent DyO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with fourteen ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the third O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 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 O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are five shorter (2.31 Å) and one longer (2.34 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four DyO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Dy–O bond distances ranging from 2.21–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight DyO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.86–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Cu2O5 by Materials Project

Dy2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 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 corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Dy–O bond distances ranging from 2.24–2.33 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Dy–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two Cu2+ atoms to form ODy2Cu2 trigonal pyramids that share corners with six ODy3Cu tetrahedra, corners with two equivalent ODy2Cu2 trigonal pyramids, an edgeedge with one ODy3Cu tetrahedra, and an edgeedge with one ODy2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two Cu2+ atoms to form distorted ODy2Cu2 trigonal pyramids that share corners with six ODy3Cu tetrahedra, corners with two equivalent ODy2Cu2 trigonal pyramids, an edgeedge with one ODy3Cu tetrahedra, and an edgeedge with one ODy2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with six ODy3Cu tetrahedra, corners with six ODy2Cu2 trigonal pyramids, and an edgeedge with one ODy2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with six ODy3Cu tetrahedra, corners with six ODy2Cu2 trigonal pyramids, and an edgeedge with one ODy2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErO3 by Materials Project

ErDyO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent Dy3+ sites. In the first 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 2.35–2.72 Å. In the second 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 2.30–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Dy3+ atoms to form ODy3Er tetrahedra that share corners with twelve ODyEr3 tetrahedra, edges with three equivalent ODy3Er tetrahedra, and edges with two equivalent ODyEr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three Dy3+ atoms to form distorted ODy3Er tetrahedra that share corners with ten ODy3Er tetrahedra, corners with four equivalent ODyEr3 trigonal pyramids, and edges with four ODyEr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Er3+ and one Dy3+ atom to form distorted ODyEr3 trigonal pyramids that share corners with nine ODyEr3 tetrahedra, corners with three equivalent ODyEr3 trigonal pyramids, and edges with three equivalent ODy3Er tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Dy3+ atom to form distorted ODyEr3 tetrahedra that share corners with six equivalent ODy3Er tetrahedra, corners with six equivalent ODyEr3 trigonal pyramids, and edges with three equivalent ODy3Er tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2W2O9 by Materials Project

Dy2W2O9 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 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.61 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ODy3W trigonal pyramids. 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 3-coordinate geometry to one Dy3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ODy3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ge2O7 by Materials Project

Dy2Ge2O7 is Baddeleyite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. 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 three equivalent DyO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, edges with two equivalent DyO7 pentagonal bipyramids, and edges with two GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.47 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent DyO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, edges with two equivalent DyO7 pentagonal bipyramids, and edges with two GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.46 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four DyO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and edges with two DyO7 pentagonal bipyramids. There is three shorter (1.76 Å) and one longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four DyO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and edges with two DyO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2P4O13 by Materials Project

Dy2P4O13 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 to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.19–2.41 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.19–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four DyO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four DyO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Dy3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ge2O7 by Materials Project

Dy2Ge2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent DyO6 octahedra, and edges with four GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.33–2.57 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with six GeO4 tetrahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Dy–O bond distances ranging from 2.25–2.33 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent DyO8 hexagonal bipyramids, corners with two equivalent DyO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.75 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent DyO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗