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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl3CoCl5 by Materials Project

CoTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Co–Cl bond lengths are 2.25 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are eight shorter (3.56 Å) and two longer (3.64 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCoCl3 by Materials Project

TlCoCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. All Co–Cl bond lengths are 2.42 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent CoCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.50 Å) and six longer (3.61 Å) Tl–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCoCl3 by Materials Project

TlCoCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Tl–Cl bond distances ranging from 3.45–3.82 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗