Materials Data on K3P2H(O3F)2 by Materials Project
K3P2H(O3F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+, six O2-, and four F1- atoms. Both K–H bond lengths are 2.95 Å. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are a spread of K–F bond distances ranging from 3.10–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. There are one shorter (2.96 Å) and one longer (3.22 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.25 Å. There are one shorter (3.00 Å) and one longer (3.18 Å) K–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. The P–F bond length is 1.66 Å. H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four K1+ and one P5+ atom.