Materials Data on K4Sb2N3O9F7 by Materials Project

Abstract

K4Sb2N3O9F7 crystallizes in the orthorhombic Pbcn 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 five O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are a spread of K–F bond distances ranging from 2.79–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. There are a spread of K–F bond distances ranging from 2.72–2.96 Å. 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 1.97–2.31 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded to three equivalent K1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FK3Sb tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.