Materials Data on Fe2P2N2Cl2(O2F)3 by Materials Project

Abstract

Fe2P2Cl2(O2F)3N2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Fe2P2Cl2(O2F)3 sheet oriented in the (0, 1, 0) direction. In the Fe2P2Cl2(O2F)3 sheet, there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. Both Fe–O bond lengths are 1.90 Å. There are one shorter (2.23 Å) and one longer (2.27 Å) Fe–Cl bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. Both Fe–F bond lengths are 1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe+2.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.