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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTiF4 by Materials Project

CsTiF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.36 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.93 Å) and four longer (2.03 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TiF7 by Materials Project

Cs3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (3.19 Å) and four longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TiF6 by Materials Project

Cs3TiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent TiF6 octahedra. All Cs–F bond lengths are 3.45 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.00 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗