Materials Data on K2TiH2O3F4 by Materials Project

Abstract

K2TiH2O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one O and five F atoms. The K–O bond length is 2.93 Å. There are a spread of K–F bond distances ranging from 2.68–2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to one H, six O, and four F atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. There are a spread of K–F bond distances ranging from 2.72–2.97 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. Both Ti–O bond lengths are 1.90 Å. There are a spread of Ti–F bond distances ranging from 1.91–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Ti atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the second F site, F is bonded in a 4-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a distorted single-bond geometry to two K and one Ti atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Ti atoms.