Materials Data on NdMoClO4 by Materials Project

Abstract

NdMoO4Cl crystallizes in the orthorhombic Pbam 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 six O2- and two equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 Å. There are one shorter (2.80 Å) and one longer (2.84 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Nd–Cl bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Nd3+ atoms.