Materials Data on Yb3Si2ClO8 by Materials Project

Abstract

Yb3(SiO4)2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Yb–O bond distances ranging from 2.29–2.64 Å. The Yb–Cl bond length is 2.93 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.58 Å. There are one shorter (2.83 Å) and one longer (2.92 Å) Yb–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Yb3+ atoms.