Materials Data on Y3Si2Cl5O6 by Materials Project

Abstract

Y3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two O2- and five Cl1- atoms to form distorted YCl5O2 pentagonal bipyramids that share corners with four equivalent YCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent YCl5O2 pentagonal bipyramids. Both Y–O bond lengths are 2.24 Å. There are a spread of Y–Cl bond distances ranging from 2.66–2.88 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and two equivalent Cl1- atoms. All Y–O bond lengths are 2.36 Å. Both Y–Cl bond lengths are 2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YCl5O2 pentagonal bipyramids and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 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 Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms.