Materials Data on Mn2O3F by Materials Project

Abstract

Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. Both Mn–F bond lengths are 2.12 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. All Mn–O bond lengths are 1.93 Å. Both Mn–F bond lengths are 2.06 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is one shorter (1.90 Å) and three longer (1.94 Å) Mn–O bond length. There are one shorter (2.05 Å) and one longer (2.08 Å) Mn–F bond lengths. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. The Mn–F bond length is 2.05 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. The Mn–F bond length is 2.07 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. The Mn–F bond length is 2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.