Materials Data on KTeOF3 by Materials Project

Abstract

KTeOF3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.69 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.74 Å) and four longer (2.85 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–F bond distances ranging from 2.72–2.88 Å. Te4+ is bonded to two equivalent O2- and three F1- atoms to form edge-sharing TeO2F3 square pyramids. There are one shorter (1.93 Å) and one longer (2.09 Å) Te–O bond lengths. There are two shorter (2.04 Å) and one longer (2.11 Å) Te–F bond lengths. O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Te4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom.