Materials Data on CaTiF4 by Materials Project

CaTiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. All Ti–F bond lengths are 2.06 Å. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ti–F bond distances ranging from 2.05–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom.