10.17188/1318325
None Available
Materials Data on CaTi2F10 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
CaTi2F10
Ca-F-Ti
The Materials Project
2020
en
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.