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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlHg3(OF3)2 by Materials Project

Hg3Al(OF3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a distorted square co-planar geometry to two equivalent O and two equivalent F atoms. Both Hg–O bond lengths are 2.18 Å. Both Hg–F bond lengths are 2.55 Å. Al is bonded in an octahedral geometry to six equivalent F atoms. All Al–F bond lengths are 1.82 Å. O is bonded in a trigonal planar geometry to three equivalent Hg atoms. F is bonded in a distorted single-bond geometry to one Hg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlHg2O2F5 by Materials Project

(HgO)2AlF5 crystallizes in the tetragonal I4cm space group. The structure is one-dimensional and consists of eight quecksilber(i)-hydroxid molecules and two AlF5 ribbons oriented in the (0, 0, 1) direction. In each AlF5 ribbon, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. There are two inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Al atoms. In the second F site, F is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlHg2O2F5 by Materials Project

(HgO)2AlF5 crystallizes in the tetragonal I4cm space group. The structure is two-dimensional and consists of four AlF5 clusters and two HgO sheets oriented in the (0, 0, 1) direction. In each AlF5 cluster, Al is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.78 Å) and one longer (1.80 Å) Al–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a single-bond geometry to one Al atom. In each HgO sheet, Hg is bonded in a 5-coordinate geometry to three equivalent O atoms. There are one shorter (2.21 Å) and two longer (2.36 Å) Hg–O bond lengths. O is bonded in a trigonal planar geometry to three equivalent Hg atoms.

36 MATERIALS SCIENCE↗