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Materials Data on Dy2SiO5 by Materials Project

Dy2SiO5 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 2.27–2.67 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 SiO4 tetrahedra, edges with six equivalent DyO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.54 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO7 hexagonal pyramids and an edgeedge with one DyO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NaDyO2 by Materials Project

NaDyO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four DyO6 octahedra, edges with five NaO6 octahedra, and edges with seven DyO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four DyO6 octahedra, edges with five NaO6 octahedra, and edges with seven DyO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.41–2.73 Å. 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 two equivalent DyO6 octahedra, corners with four NaO6 octahedra, edges with five DyO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Dy–O bond distances ranging from 2.30–2.32 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 four NaO6 octahedra, edges with five DyO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. All Dy–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Dy3+ atoms to form a mixture of edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the second O2- site, O2- is bonded to three Na1+ and three Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(BiO2)7 by Materials Project

Dy2(BiO2)7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Dy2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.38–2.62 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 2.28–2.57 Å. There are seven inequivalent Bi+3.14+ sites. In the first Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.41 Å) Bi–O bond lengths. In the second Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.56 Å. In the third Bi+3.14+ site, Bi+3.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.14+ site, Bi+3.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.24 Å. In the fifth Bi+3.14+ site, Bi+3.14+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. In the sixth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.53 Å. In the seventh Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi+3.14+ atom to form a mixture of edge and corner-sharing ODy3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.14+ atoms. In the third O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing ODy2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi+3.14+ atoms. In the sixth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Dy3+ and one Bi+3.14+ atom to form ODy3Bi tetrahedra that share corners with ten ODy2Bi2 tetrahedra and edges with six ODy3Bi tetrahedra. In the eighth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form ODyBi3 tetrahedra that share corners with ten ODy3Bi tetrahedra and edges with six OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.14+ atoms to form distorted OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three ODyBi3 tetrahedra. In the tenth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form distorted ODyBi3 tetrahedra that share corners with eleven ODy3Bi tetrahedra and edges with four ODyBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.14+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Bi+3.14+ atoms to form distorted ODy2Bi2 tetrahedra that share corners with twelve ODy3Bi tetrahedra and edges with five ODyBi3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on DyClO by Materials Project

DyOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Dy–O bond lengths are 2.25 Å. There are four shorter (3.09 Å) and one longer (3.10 Å) Dy–Cl bond lengths. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the orthorhombic Cmcm 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 two equivalent TaO6 octahedra, corners with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Dy–O bond distances ranging from 2.22–2.65 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.66 Å) Dy–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three 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 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TaO7 by Materials Project

Dy3TaO7 crystallizes in the orthorhombic C222_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 two equivalent TaO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.88 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing ODy3Ta tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3Co29(Si2B5)2 by Materials Project

CoDy3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Dy3Co28(B5Si2)2 framework. In the Dy3Co28(B5Si2)2 framework, there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Dy–Si bond lengths are 3.19 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Dy–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.54 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.12 Å. The Co–Si bond length is 2.32 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.33 Å. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.66 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.02 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.01 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Dy3+ and nine Co+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInO3 by Materials Project

DyInO3 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 six shorter (2.35 Å) and one longer (2.51 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.43 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form ODy3In tetrahedra that share corners with twelve ODyIn3 tetrahedra, edges with three equivalent ODy3In tetrahedra, and edges with two equivalent ODyIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form distorted ODy3In tetrahedra that share corners with ten ODy3In tetrahedra, corners with four equivalent ODyIn3 trigonal pyramids, and edges with four ODyIn3 tetrahedra. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 trigonal pyramids that share corners with nine ODyIn3 tetrahedra, corners with three equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 tetrahedra that share corners with six equivalent ODy3In tetrahedra, corners with six equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SO2 by Materials Project

Dy2O2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Dy–S bond lengths are 2.90 Å. There are three shorter (2.27 Å) and one longer (2.31 Å) Dy–O bond lengths. S2- is bonded in a 6-coordinate geometry to six 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 DyNbO4 by Materials Project

DyNbO4 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 to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Dy–O bond distances ranging from 2.19–2.43 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Dy–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ge2O7 by Materials Project

Dy2Ge2O7 crystallizes in the monoclinic C2 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 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.25–2.31 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.26–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six DyO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗