Materials Data on RbFe3P3(O4F3)2 by Materials Project

Abstract

RbFe3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four O2- and eight F1- atoms. There are two shorter (3.03 Å) and two longer (3.11 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.03–3.38 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four equivalent PO3F tetrahedra, and faces with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.16 Å) and two longer (2.20 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with three FeO4F2 octahedra, corners with four PO3F tetrahedra, and a faceface with one FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. There are one shorter (2.11 Å) and one longer (2.28 Å) Fe–F bond lengths. 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 five FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 38°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom.