Materials Data on Rb3La(Cl3O)2 by Materials Project

Abstract

Rb3La(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 in a 7-coordinate geometry to one O and six Cl atoms. The Rb–O bond length is 3.16 Å. There are a spread of Rb–Cl bond distances ranging from 3.19–3.49 Å. In the second 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 (3.71 Å) Rb–Cl bond lengths. 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 3.26 Å. La is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both La–O bond lengths are 2.52 Å. There are a spread of La–Cl bond distances ranging from 2.89–2.95 Å. O is bonded in a 1-coordinate geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 2.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two Rb and two equivalent La atoms to form a mixture of corner and edge-sharing ClRb2La2 tetrahedra. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four Rb and one O atom. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb and one La atom. In the fourth Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one La atom.