DOI: 10.17188/1281038
title: Materials Data on Gd13Ge6O31F by Materials Project

description: Gd13Ge6O31F crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with three GeO4 tetrahedra, edges with six GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.64 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five GdO7 pentagonal bipyramids, corners with three GeO4 tetrahedra, edges with three GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.74 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.40 Å) Gd–O bond lengths. In the fourth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO6F pentagonal bipyramid, corners with three GeO4 tetrahedra, edges with six GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.65 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- and one F1- atom to form distorted GdO6F pentagonal bipyramids that share corners with five GdO7 pentagonal bipyramids, corners with three GeO4 tetrahedra, edges with three GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.73 Å. The Gd–F bond length is 2.45 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six GdO7 pentagonal bipyramids and edges with two GdO7 pentagonal bipyramids. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six GdO7 pentagonal bipyramids and edges with two GdO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. 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 in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms.