Materials Data on KTeO2F by Materials Project

Abstract

KTeO2F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to three O2- and three F1- atoms. There are two shorter (2.67 Å) and one longer (3.05 Å) K–O bond lengths. There are two shorter (2.60 Å) and one longer (2.71 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. There are one shorter (2.83 Å) and one longer (3.00 Å) K–F bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.90 Å. The Te–F bond length is 2.15 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. The Te–F bond length is 2.14 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. The Te–F bond length is 2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three 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.