Materials Data on Nd3Si2ClO8 by Materials Project

Abstract

Nd3Si2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. The Nd–Cl bond length is 3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.60 Å) Nd–O bond lengths. There are one shorter (2.89 Å) and one longer (3.01 Å) Nd–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Nd3+ atoms.