Materials Data on MnOF by Materials Project

Abstract

MnOF is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.91 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.12 Å. In the second Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.94 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.14 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are one shorter (2.14 Å) and one longer (2.37 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.08 Å. In the fifth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. There are two shorter (2.02 Å) and one longer (2.07 Å) Mn–F bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Mn–F bond lengths. In the seventh Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 1.89 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.09 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.18 Å) and one longer (2.21 Å) Mn–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms.