Materials Data on TlInCl3 by Materials Project

Abstract

TlInCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.19 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.09–3.86 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.92–3.23 Å. In the second In2+ site, In2+ is bonded to six Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Tl1+ and two In2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Tl1+ and two In2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Tl1+ and two In2+ atoms.