DOI: 10.17188/1277580
title: Materials Data on Rb6LiNd11Se12(Cl4O9)4 by Materials Project

description: Rb6LiNd11Se12(O9Cl4)4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.72 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.67 Å. Li is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Li–O bond lengths are 2.54 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.64 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Nd–O bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.85–3.00 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.81 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Nd–O bond lengths are 2.44 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three O atoms. All Se–O bond lengths are 1.74 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded to three Nd and one Se atom to form distorted ONd3Se tetrahedra that share corners with four ClRb3Nd tetrahedra, corners with five ONd3Se tetrahedra, and edges with two ONd3Se tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to three Nd and one Se atom. In the third O site, O is bonded to one Li, two Nd, and one Se atom to form distorted OLiNd2Se tetrahedra that share corners with four ClRb2Nd2 tetrahedra, corners with six ONd3Se tetrahedra, and edges with four ONd3Se tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Nd and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Nd and one Se atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to three Rb and one Nd atom to form distorted ClRb3Nd tetrahedra that share corners with four ONd3Se tetrahedra, corners with five ClRb2Nd2 tetrahedra, edges with six equivalent ClRb3Nd tetrahedra, and a faceface with one ClRb3Nd tetrahedra. In the second Cl site, Cl is bonded to two equivalent Rb and two equivalent Nd atoms to form ClRb2Nd2 tetrahedra that share corners with eight ONd3Se tetrahedra, corners with ten ClRb3Nd tetrahedra, and edges with five ClRb2Nd2 tetrahedra. In the third Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Rb atoms. In the fourth Cl site, Cl is bonded to three Rb and one Nd atom to form distorted ClRb3Nd tetrahedra that share corners with four ONd3Se tetrahedra, corners with nine ClRb2Nd2 tetrahedra, edges with four ClRb3Nd tetrahedra, and a faceface with one ClRb3Nd tetrahedra.