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DOE OSTI2020

Materials Data on Dy2Ti2O7 by Materials Project

Dy2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six equivalent DyO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.20 Å) and six longer (2.49 Å) Dy–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ti2O7 by Materials Project

Dy2Ti2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven 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 2.27–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.27 Å) and four longer (2.39 Å) Dy–O bond lengths. In the third Dy3+ site, Dy3+ is bonded to seven O2- atoms to form DyO7 pentagonal bipyramids that share corners with four TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Dy–O bond distances ranging from 2.19–2.39 Å. In the fourth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.54 Å. In the fifth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.52 Å. In the sixth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.53 Å. In the seventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with three DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.15–2.67 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.45 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–68°. There are a spread of Ti–O bond distances ranging from 1.91–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and edges with two equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.92 Å) and four longer (2.03 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. 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 2-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODyTi3 tetrahedra. In the sixth 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 seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to four Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to one Dy3+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODyTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTiO3 by Materials Project

DyTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.72 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti3+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.17–2.69 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 2.25–2.55 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.19–2.50 Å. In the fourth 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 2.18–2.89 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.45 Å. In the sixth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Dy–O bond distances ranging from 2.29–2.55 Å. In the seventh 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 2.19–2.80 Å. In the eighth 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 2.22–2.96 Å. In the ninth Dy3+ site, Dy3+ is bonded to five O2- atoms to form distorted DyO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 56–78°. There are a spread of Dy–O bond distances ranging from 2.15–2.28 Å. In the tenth Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Dy–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ti–O bond distances ranging from 1.78–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and a cornercorner with one DyO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and an edgeedge with one ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra and an edgeedge with one ODy3Ti trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy14Ti10O41 by Materials Project

Dy14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–80°. There are a spread of Dy–O bond distances ranging from 2.20–2.33 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.33 Å. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.12–2.39 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.75 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.38 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.50 Å. In the seventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with four DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.75 Å. In the eighth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.64 Å. In the ninth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share an edgeedge with one DyO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.18–2.68 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.65 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with three DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.61 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one DyO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with three DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–76°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy2Ti2 trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form corner-sharing ODy3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy4 tetrahedra and edges with two ODy3Ti tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy4 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with two equivalent ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.05–2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.30 Å. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.16–2.70 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share an edgeedge with one TiO6 octahedra and an edgeedge with one TiO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.23–2.49 Å. In the fifth 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 2.20–2.74 Å. In the sixth 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 2.18–2.53 Å. In the seventh 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 2.22–2.80 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 2.16–2.38 Å. In the ninth 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 2.17–2.63 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.84 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four TiO6 octahedra and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.43 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ti–O bond distances ranging from 1.84–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.31 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, edges with four ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with two ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ atoms. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra, edges with three ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share corners with five ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Ti6O27 by Materials Project

Dy10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen 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 2.20–2.51 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO7 hexagonal pyramid, edges with two TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.40 Å. In the third 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 2.17–2.63 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.72 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Dy–O bond distances ranging from 2.22–2.50 Å. In the sixth 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 2.23–2.56 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted edge-sharing DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.19–2.35 Å. In the eighth 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 2.20–2.34 Å. In the ninth 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 2.19–2.38 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Dy–O bond distances ranging from 2.23–2.33 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.63 Å. In the twelfth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO8 hexagonal bipyramid, corners with two equivalent TiO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. In the thirteenth 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 2.08–2.65 Å. In the fourteenth 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 2.23–2.64 Å. In the fifteenth 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 2.20–2.93 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.43 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, and edges with two equivalent ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with three ODy2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 trigonal pyramids that share corners with three ODy4 tetrahedra and edges with five ODy3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, edges with two equivalent ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with four ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra, an edgeedge with one ODy3Ti tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with six ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with five ODy2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with fourteen ODy4 tetrahedra and edges with two equivalent ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eleven ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ti2O7 by Materials Project

Dy2Ti2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Dy–O bond distances ranging from 2.29–2.54 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 2.25–2.78 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.60 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.53 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 pentagonal bipyramid, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one DyO8 hexagonal bipyramid, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.43 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Dy–O bond distances ranging from 2.19–2.24 Å. In the seventh 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 2.37–2.71 Å. In the eighth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with two equivalent TiO6 octahedra, edges with two equivalent DyO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Dy–O bond distances ranging from 2.19–2.65 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.38 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO8 hexagonal bipyramids, corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.96 Å) and four longer (2.08 Å) Ti–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 trigonal pyramids that share corners with seven ODy3Ti tetrahedra and a cornercorner with one ODy2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy3Ti tetrahedra, corners with two equivalent ODy2Ti2 trigonal pyramids, and an edgeedge with one ODy3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy2Ti2 tetrahedra and edges with four ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy2Ti2 tetrahedra, corners with three equivalent ODy2Ti2 trigonal pyramids, and edges with three ODy3Ti tetrahedra. In the twelfth 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 thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form ODy2Ti2 tetrahedra that share corners with seven ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with three ODy2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth 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 twentieth O2- site, O2- is bonded to one Dy3+ and three Ti4+ atoms to form ODyTi3 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ti2O7 by Materials Project

Dy2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.72 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 2.23–2.40 Å. In the third 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 2.24–2.45 Å. In the fourth 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 2.34–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Ti–O bond distances ranging from 1.88–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy3Ti tetrahedra and an edgeedge with one ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted corner-sharing ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.58 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent DyO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Dy–O bond distances ranging from 2.19–2.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent DyO6 pentagonal pyramids, and edges with six equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share a cornercorner with one ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, edges with two equivalent ODy2Ti2 tetrahedra, and edges with two equivalent ODy3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with two equivalent ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four equivalent ODy3Ti trigonal pyramids.

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 Dy5Ti5O17 by Materials Project

Dy5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five 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 2.25–2.78 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 2.31–2.82 Å. In the third 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 2.29–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.74 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.58 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Dy3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti+3.80+ atom to form corner-sharing ODy3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti+3.80+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti+3.80+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti+3.80+ atom to form corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗