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DOE OSTI2020

Materials Data on Dy3ReO7 by Materials Project

Dy3ReO7 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 ReO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent ReO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Dy–O bond distances ranging from 2.21–2.46 Å. In the second 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 2.31–2.65 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 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 Re–O bond distances ranging from 1.97–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Re5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Re5+ 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 four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(ReO6)2 by Materials Project

Dy5(ReO6)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five 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 DyO6 octahedra, an edgeedge with one DyO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Dy–O bond distances ranging from 2.28–2.42 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 2.28–2.50 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.22 Å) and four longer (2.32 Å) Dy–O bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent DyO6 octahedra, an edgeedge with one DyO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Dy–O bond distances ranging from 2.28–2.43 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 2.28–2.49 Å. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent DyO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Re+4.50+ atom to form distorted ODy3Re tetrahedra that share corners with ten ODy3Re tetrahedra, a cornercorner with one ODy2Re2 trigonal pyramid, edges with four ODy3Re tetrahedra, and an edgeedge with one ODy2Re2 trigonal pyramid. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with twelve ODy3Re tetrahedra, a cornercorner with one ODy2Re2 trigonal pyramid, and edges with four ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Re+4.50+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+ and two equivalent Re+4.50+ atoms to form distorted ODy2Re2 tetrahedra that share corners with eight ODy4 tetrahedra, edges with four ODy3Re tetrahedra, and an edgeedge with one ODy2Re2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Dy3+ and two equivalent Re+4.50+ atoms to form distorted ODy2Re2 trigonal pyramids that share corners with eight ODy3Re tetrahedra and edges with five ODy2Re2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Re+4.50+ atoms. In the seventh O2- site, O2- is bonded to three Dy3+ and one Re+4.50+ atom to form distorted ODy3Re tetrahedra that share corners with eleven ODy3Re tetrahedra, edges with four ODy3Re tetrahedra, and an edgeedge with one ODy2Re2 trigonal pyramid. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eleven ODy3Re tetrahedra, corners with two equivalent ODy2Re2 trigonal pyramids, and edges with four ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRe3O16 by Materials Project

(Dy(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Dy(ReO5)3 framework. In the Dy(ReO5)3 framework, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Dy atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Dy atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Dy atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a linear geometry to one Dy and one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom.

36 MATERIALS SCIENCE↗