Materials Data on K3Sb2N2O6F7 by Materials Project

Abstract

K3Sb2N2O6F7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are two shorter (2.83 Å) and one longer (2.91 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.82–3.21 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. All K–O bond lengths are 2.95 Å. There are four shorter (2.84 Å) and two longer (2.88 Å) K–F bond lengths. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.38 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sb3+ atom.