Materials Data on CsMnMo(OF)3 by Materials Project
CsMnMoO3F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (3.04 Å) and one longer (3.20 Å) Cs–F bond lengths. Mo6+ is bonded to four O2- and two equivalent F1- atoms to form MoO4F2 octahedra that share corners with two equivalent MoO4F2 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.84 Å) and two longer (1.94 Å) Mo–O bond length. Both Mo–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.12 Å) and two longer (2.23 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms.