Materials Data on Rb5Te3H4NCl18 by Materials Project

Abstract

Rb5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Rb5(TeCl6)3 framework. In the Rb5(TeCl6)3 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the third Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fourth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom.