title: Structural reinvestigation of the photoluminescent complex [NdCl2(H2O)6]Cl.
abstract: The structure of the photoluminescent compound hexaaquadichloridoneodymium(III) chloride has been redetermined from single-crystal X-ray diffraction data at 100 K, with the aim of providing an accurate structural model for the bulk crystalline material. The crystal structure may be described as a network of [NdCl2(H2O)6](+) cations with distorted square-antiprism geometry around the Nd(III) centre. The Nd(III) cation and the nonbonded Cl(-) anion are both located on twofold symmetry axes. The crystal packing consists of three different neodymium pairs linked by a three-dimensional network of O-H···Cl intermolecular interactions. The pair distribution function (PDF) calculated from the experimentally determined structure is used for the discussion of the local structure.
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès Nancy, France.
authors.forename: Kuan-Ying
authors.initials: KY
authors.lastname: Hsieh
authors.forename: El-Eulmi
authors.initials: el-E
authors.lastname: Bendeif
authors.forename: Sebastien
authors.initials: S
authors.lastname: Pillet
authors.forename: Abdelatif
authors.initials: A
authors.lastname: Doudouh
authors.forename: Dominik
authors.initials: D
authors.lastname: Schaniel
authors.forename: Theo
authors.initials: T
authors.lastname: Woike
keywords: crystal structure; neodymium compounds; optically active compounds; pair distribution function; photoluminescent materials; rare earth materials