Materials Data on AlC8BrO5 by Materials Project

Abstract

CAlC2O5C5Br is Upper Bainite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is one-dimensional and consists of sixteen 52194-08-8 molecules; sixteen methane molecules; and four AlC2O5 ribbons oriented in the (0, 0, 1) direction. In each AlC2O5 ribbon, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.81–1.97 Å. C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C1+ atom.