Materials Data on MoCl2O by Materials Project
MoOCl2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two MoOCl2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing MoCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.93 Å. All Mo–Cl bond lengths are 2.51 Å. O2- is bonded in a linear geometry to two equivalent Mo4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms.
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