Materials Data on KCaCO3F by Materials Project
KCaCO3F crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.81 Å. All K–F bond lengths are 2.98 Å. Ca2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing CaO6F2 hexagonal bipyramids. All Ca–O bond lengths are 2.59 Å. Both Ca–F bond lengths are 2.25 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ca2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK3Ca2 trigonal bipyramids.