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DOE OSTI2020

Materials Data on Dy2(SeO4)3 by Materials Project

Dy2(SeO4)3 crystallizes in the monoclinic C2/c 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 2.27–2.56 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SeO2 by Materials Project

Dy2O2Se crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Dy–Se bond lengths are 3.32 Å. All Dy–O bond lengths are 2.23 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Dy3+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SeO2 by Materials Project

Dy2O2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Dy–Se bond lengths are 2.98 Å. All Dy–O bond lengths are 2.29 Å. Se2- is bonded to six equivalent Dy3+ atoms to form distorted SeDy6 octahedra that share corners with twelve equivalent ODy4 tetrahedra, edges with six equivalent SeDy6 octahedra, and edges with six equivalent ODy4 tetrahedra. O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with six equivalent SeDy6 octahedra, corners with six equivalent ODy4 tetrahedra, edges with three equivalent SeDy6 octahedra, and edges with three equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.

36 MATERIALS SCIENCE↗