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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaTiF6 by Materials Project

CaTiF6 is High-temperature superconductor-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.28 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a linear geometry to one Ca2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2F10 by Materials Project

CaTi2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ca–F bond distances ranging from 2.26–2.58 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiF6 by Materials Project

CaTiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.27 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗