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DOE OSTI2020

Materials Data on Tl2WO4 by Materials Project

Tl2WO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All W–O bond lengths are 1.82 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.98 Å. In the third Tl1+ site, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent WO4 tetrahedra. All Tl–O bond lengths are 2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl(WO3)6 by Materials Project

Tl(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent TlO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is four shorter (1.93 Å) and two longer (1.96 Å) W–O bond length. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All Tl–O bond lengths are 3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.83+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl6WO12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlWO3 by Materials Project

WTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W5+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.04 Å. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Tl–O bond lengths are 2.88 Å. O2- is bonded in a distorted linear geometry to two equivalent W5+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl(WO3)3 by Materials Project

36 MATERIALS SCIENCE↗