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All sourcesNASA NTRSDOE OSTI
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↗