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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTlF3 by Materials Project

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.31–3.45 Å. Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tl–F bond lengths are 2.39 Å. F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlF3 by Materials Project

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlF3 by Materials Project

CsTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight TlF6 octahedra. All Cs–F bond lengths are 3.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.67 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.21 Å. F is bonded in a 6-coordinate geometry to four equivalent Cs and two Tl atoms.

36 MATERIALS SCIENCE↗