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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Gd–O bond lengths. There are three shorter (2.49 Å) and one longer (2.51 Å) Gd–F bond lengths. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with six equivalent OGd4 tetrahedra, corners with ten equivalent FGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with six equivalent FGd4 tetrahedra, corners with ten equivalent OGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one GdOF sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. All Gd–O bond lengths are 2.27 Å. The Gd–F bond length is 2.28 Å. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. F1- is bonded in a single-bond geometry to one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Gd–O bond lengths are 2.29 Å. All Gd–F bond lengths are 2.54 Å. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with four equivalent OGd4 tetrahedra, corners with twelve equivalent FGd4 tetrahedra, edges with two equivalent FGd4 tetrahedra, and edges with four equivalent OGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with four equivalent FGd4 tetrahedra, corners with twelve equivalent OGd4 tetrahedra, edges with two equivalent OGd4 tetrahedra, and edges with four equivalent FGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOF by Materials Project

GdOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing GdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–68°. There are two shorter (2.31 Å) and two longer (2.33 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.29 Å. In the second Gd3+ site, Gd3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing GdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Gd–O bond distances ranging from 2.30–2.33 Å. Both Gd–F bond lengths are 2.29 Å. In the third Gd3+ site, Gd3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing GdO4F2 octahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.29 Å. In the fourth Gd3+ site, Gd3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing GdO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.31 Å) and two longer (2.33 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Gd3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Gd3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Gd3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Gd3+ atoms.

36 MATERIALS SCIENCE↗