Materials Data on MnFe2Pb2(OF4)3 by Materials Project

Abstract

MnFe2Pb2(OF4)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°. There are a spread of Mn–F bond distances ranging from 1.89–2.01 Å. Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one MnF6 octahedra and corners with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. Pb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.61–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+ and one Fe+2.50+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn7+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn7+ and two equivalent Pb3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.50+ and two equivalent Pb3+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.50+ and two equivalent Pb3+ atoms.