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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeSb2C6(OF2)6 by Materials Project

Fe(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Fe(CO)6 clusters and four SbF6 clusters. In each Fe(CO)6 cluster, Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–C bond length. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.91 Å) and four longer (1.93 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb4C6(O3F11)2 by Materials Project

Fe(CO)6(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two iron molecules, and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+1.75+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.75+ atom.

36 MATERIALS SCIENCE↗