Materials Data on K2Sb2SeO5F6 by Materials Project

K2Sb2SeO5F6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. There are a spread of K–F bond distances ranging from 2.68–2.88 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.92–3.01 Å. There are a spread of K–F bond distances ranging from 2.72–3.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.43 Å. There are a spread of Sb–F bond distances ranging from 1.96–2.01 Å. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one F1- atom. The O–F bond length is 2.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb5+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb5+, and one Se4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Sb5+, and one O2- atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sb5+ atom.