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DOE OSTI2020

Materials Data on TlF by Materials Project

TlF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.84 Å. F1- is bonded to six equivalent Tl1+ atoms to form a mixture of corner and edge-sharing FTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlF3 by Materials Project

TlF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.16–2.56 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlF by Materials Project

TlF is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded to five equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TlF5 square pyramids. There are one shorter (2.49 Å) and four longer (2.79 Å) Tl–F bond lengths. F1- is bonded to five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlF by Materials Project

TlF is gamma CuTi structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing TlF5 square pyramids. There are a spread of Tl–F bond distances ranging from 2.49–2.92 Å. In the second Tl1+ site, Tl1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing TlF5 square pyramids. There are a spread of Tl–F bond distances ranging from 2.49–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner and edge-sharing FTl5 trigonal bipyramids. In the second F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner and edge-sharing FTl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlF by Materials Project

TlF is TlF-II structured and crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 5-coordinate geometry to five equivalent F1- atoms. There are a spread of Tl–F bond distances ranging from 2.50–3.40 Å. F1- is bonded in a 4-coordinate geometry to five equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl3F by Materials Project

(Tl)6F2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two hydrofluoric acid molecules; two thallium molecules; and two Tl sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a 4-coordinate geometry to four equivalent Tl atoms. All Tl–Tl bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗