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MnF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.14 Å) and four longer (2.17 Å) Mn–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.
MnF4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.76 Å) and four longer (1.91 Å) Mn–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.
MnF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mn–F bond distances ranging from 1.85–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.
MnF3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–F bond distances ranging from 1.85–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–F bond distances ranging from 1.89–2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms.
MnF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two manganese, tetrafluoro- molecules. Mn4+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Mn–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations