Materials Data on K2TiO3F4 by Materials Project

Abstract

K2TiO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to three O and seven F atoms. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are a spread of K–F bond distances ranging from 2.62–3.27 Å. In the second K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom.