Materials Data on Rb3Nd(Cl3O)2 by Materials Project

Abstract

Rb3Nd(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.12 Å. There are a spread of Rb–Cl bond distances ranging from 3.16–3.84 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.25 Å. Nd is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Nd–O bond lengths are 2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.83–2.91 Å. O is bonded in a 1-coordinate geometry to one Rb and one Nd atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Nd atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Rb and one Nd atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Nd atoms to form a mixture of corner and edge-sharing ClRb2Nd2 tetrahedra.