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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3Se4O12F by Materials Project

Gd3Se4O12F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. The Gd–F bond length is 2.39 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 Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Gd2SeOF2 by Materials Project

Gd2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.06 Å) and two longer (3.10 Å) Gd–Se bond lengths. There are one shorter (2.29 Å) and two longer (2.32 Å) Gd–O bond lengths. The Gd–F bond length is 2.45 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Gd–Se bond lengths are 3.10 Å. The Gd–O bond length is 2.31 Å. There are a spread of Gd–F bond distances ranging from 2.40–2.46 Å. Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with two equivalent OGd4 tetrahedra, corners with two equivalent FGd4 tetrahedra, edges with two equivalent OGd4 tetrahedra, and edges with two equivalent FGd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Gd3+ atoms. In the second F1- site, F1- is bonded to four Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with two equivalent OGd4 tetrahedra, corners with six equivalent FGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra.

36 MATERIALS SCIENCE↗