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MoF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to two equivalent Mo3+ atoms.
MoF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six F1- atoms. All Mo–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.
MoF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mo–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Mo3+ atoms.
MoF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mo–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to one Mo6+ atom.
MoF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two MoF5 sheets oriented in the (0, 0, 1) direction. Mo5+ is bonded to eight F1- atoms to form a mixture of corner and edge-sharing MoF8 hexagonal bipyramids. There are a spread of Mo–F bond distances ranging from 1.89–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mo5+ atoms.
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