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DOE OSTI2020

Materials Data on Dy2Si2O7 by Materials Project

Dy2Si2O7 crystallizes in the triclinic P-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 2.30–2.70 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.41 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 2.23–2.87 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 2.26–2.41 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
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 Dy2Si2O7 by Materials Project

Dy2Si2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.26–2.63 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 2.23–2.71 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 2.29–2.77 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 2.28–2.77 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.77 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.42 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 2.21–2.42 Å. In the ninth 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 2.29–2.56 Å. In the tenth 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 2.28–2.59 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.49 Å. In the twelfth 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 2.23–2.65 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.74 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗