Materials Data on Cs5Te3H4NCl18 by Materials Project

Abstract

Cs5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Cs5(TeCl6)3 framework. In the Cs5(TeCl6)3 framework, there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. 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 CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom.