Materials Data on K2FeP2H3(O4F)2 by Materials Project

Abstract

(K4Fe2P4H5O15F4)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one K4Fe2P4H5O15F4 framework. In the K4Fe2P4H5O15F4 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one F1- atom. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one F1- atom. The K–F bond length is 2.48 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The K–H bond length is 2.45 Å. There are a spread of K–O bond distances ranging from 2.53–2.74 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.62–3.04 Å. The K–F bond length is 2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Fe–O bond lengths. There are one shorter (1.97 Å) and one longer (2.05 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to one H1+, two O2-, and one F1- atom. The Fe–H bond length is 1.67 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. The Fe–F bond length is 1.85 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal bipyramidal geometry to four O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.52–1.72 Å. The P–F bond length is 1.89 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.77 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.53 Å) and one longer (1.71 Å) P–O bond length. The P–F bond length is 1.69 Å. In the fourth P5+ site, P5+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.96 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one K1+ and one Fe3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The O–O bond length is 1.37 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Fe3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom.