Materials Data on Fe2MoC10(SeO5)2 by Materials Project
MoFe2C6(SeO3)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight formaldehyde molecules and one MoFe2C6(SeO3)2 ribbon oriented in the (1, 0, 0) direction. In the MoFe2C6(SeO3)2 ribbon, Mo2+ is bonded in a 2-coordinate geometry to two Se2- atoms. Both Mo–Se bond lengths are 2.61 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.60+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.82 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.60+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.41 Å. There are six inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mo2+ and two Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mo2+, two Fe3+, and two O2- atoms. There are one shorter (3.47 Å) and one longer (3.61 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Se2- atom.