Materials Data on GdOF by Materials Project

Abstract

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.