Materials Data on MoC4(O2F3)2 by Materials Project

Abstract

Mo(CO2)2(CF3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluoroform molecules and one Mo(CO2)2 ribbon oriented in the (1, 0, 0) direction. In the Mo(CO2)2 ribbon, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.22–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mo6+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one C2+ atom.