Materials Data on Gd3Si2Cl5O6 by Materials Project

Abstract

Gd3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to two O2- and five Cl1- atoms to form distorted GdCl5O2 pentagonal bipyramids that share corners with four equivalent GdCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one GdCl2O6 hexagonal bipyramid, and edges with two equivalent GdCl5O2 pentagonal bipyramids. Both Gd–O bond lengths are 2.27 Å. There are two shorter (2.70 Å) and three longer (2.89 Å) Gd–Cl bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted GdCl2O6 hexagonal bipyramids that share corners with four equivalent GdCl2O6 hexagonal bipyramids, edges with two equivalent GdCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.39 Å) and two longer (2.90 Å) Gd–O bond lengths. Both Gd–Cl bond lengths are 2.73 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent GdCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Gd3+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms.