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DOE OSTI2020

Materials Data on MoF6 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoF5 by Materials Project

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.

36 MATERIALS SCIENCE↗