KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing FK2Ca2 tetrahedra.
KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There is one shorter (2.65 Å) and one longer (2.74 Å) K(1)-F(2) bond length. There are a spread of K(1)-F(1) bond distances ranging from 2.66-3.06 Å. Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ca(1)-F(2) bond lengths are 2.24 Å. All Ca(1)-F(1) bond lengths are 2.25 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing FK2Ca2 tetrahedra.