Materials Data on CaFeF4 by Materials Project
CaFeF4 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 five shorter (2.39 Å) and three longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.39 Å) and two longer (2.40 Å) Ca–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 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 Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Fe2+ atom.