Materials Data on Fe2TeWC10SeO10 by Materials Project

Abstract

WFe2C6TeSeO6(CO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight formaldehyde molecules and one WFe2C6TeSeO6 ribbon oriented in the (1, 0, 0) direction. In the WFe2C6TeSeO6 ribbon, W2+ is bonded in a 2-coordinate geometry to one Te2- and one Se2- atom. The W–Te bond length is 2.79 Å. The W–Se bond length is 2.61 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.60+, one Te2-, and one Se2- atom. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. The Fe–Te bond length is 2.57 Å. The Fe–Se bond length is 2.42 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.60+, one Te2-, and one Se2- atom. There is one shorter (1.77 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–Te bond length is 2.57 Å. The Fe–Se bond length is 2.43 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 linear 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 distorted single-bond 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. Te2- is bonded in a 2-coordinate geometry to one W2+, two Fe3+, and three O2- atoms. There are a spread of Te–O bond distances ranging from 3.43–3.72 Å. Se2- is bonded in a 2-coordinate geometry to one W2+ and two Fe3+ atoms. 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+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.