DOI: 10.17188/1280542
title: Materials Data on Rb6LiPr11Se12(Cl4O9)4 by Materials Project

description: Rb6LiPr11Se12(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 3.42–3.72 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 3.35–3.67 Å. Li is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Li–O bond lengths are 2.55 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Pr–O bond distances ranging from 2.54–2.66 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Pr–O bond lengths are 2.46 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.83 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are two shorter (2.50 Å) and two longer (2.53 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.02 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 in a distorted trigonal non-coplanar geometry to two Pr and one Se atom. In the second O site, O is bonded to one Li, two Pr, and one Se atom to form distorted OLiPr2Se tetrahedra that share corners with four ClRb3Pr tetrahedra, corners with six OLiPr2Se tetrahedra, and edges with four OLiPr2Se tetrahedra. In the third O site, O is bonded in a 1-coordinate geometry to three Pr and one Se atom. In the fourth O site, O is bonded to three Pr and one Se atom to form distorted OPr3Se tetrahedra that share corners with four ClRb3Pr tetrahedra, corners with five OLiPr2Se tetrahedra, and edges with two OLiPr2Se tetrahedra. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Pr and one Se atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to three Rb and one Pr atom to form distorted ClRb3Pr tetrahedra that share corners with four OLiPr2Se tetrahedra, corners with nine ClRb3Pr tetrahedra, edges with four ClRb3Pr tetrahedra, and a faceface with one ClRb3Pr tetrahedra. In the second Cl site, Cl is bonded to three Rb and one Pr atom to form distorted ClRb3Pr tetrahedra that share corners with four OLiPr2Se tetrahedra, corners with five ClRb3Pr tetrahedra, edges with six equivalent ClRb3Pr tetrahedra, and a faceface with one ClRb3Pr 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 two equivalent Rb and two equivalent Pr atoms to form ClRb2Pr2 tetrahedra that share corners with eight OLiPr2Se tetrahedra, corners with ten ClRb3Pr tetrahedra, and edges with five ClRb3Pr tetrahedra.