Materials Data on Rb4TlSbCl12 by Materials Project

Abstract

Rb4TlSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.99 Å. Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Tl–Cl bond lengths. Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Tl3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Tl square pyramids.