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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3Se4O12F by Materials Project

Dy3(SeO3)4F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.35–2.56 Å. The Dy–F bond length is 2.36 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 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 Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SeOF2 by Materials Project

Dy2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.03 Å) and two longer (3.05 Å) Dy–Se bond lengths. There are one shorter (2.26 Å) and two longer (2.27 Å) Dy–O bond lengths. The Dy–F bond length is 2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Dy–Se bond lengths are 3.05 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–F bond distances ranging from 2.36–2.43 Å. Se2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, corners with two equivalent FDy4 tetrahedra, edges with two equivalent ODy4 tetrahedra, and edges with two equivalent FDy4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the second F1- site, F1- is bonded to four Dy3+ atoms to form distorted FDy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, corners with six equivalent FDy4 tetrahedra, and edges with two equivalent ODy4 tetrahedra.

36 MATERIALS SCIENCE↗