Materials Data on K2Ti(OF2)2 by Materials Project
K2Ti(O2)F4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four O and eight F atoms. There are a spread of K–O bond distances ranging from 3.01–3.24 Å. There are a spread of K–F bond distances ranging from 2.70–3.23 Å. Ti is bonded to two equivalent O and four F atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Ti–O bond lengths are 1.89 Å. All Ti–F bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to four equivalent K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four equivalent K atoms. There are two inequivalent F sites. In the first F site, F is bonded to four equivalent K and one Ti atom to form a mixture of distorted edge and corner-sharing FK4Ti trigonal bipyramids. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent K and one Ti atom.