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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe4Si by Materials Project

Fe4Si crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Fe and four equivalent Si atoms. Both Fe–Fe bond lengths are 2.49 Å. There are two shorter (2.34 Å) and two longer (2.70 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.49 Å) and four longer (2.54 Å) Fe–Fe bond lengths. Si is bonded to eight equivalent Fe and four equivalent Si atoms to form a mixture of distorted corner and face-sharing SiFe8Si4 cuboctahedra. All Si–Si bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Si(CO)16 by Materials Project

(Fe(CO)4)4Si crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silicon molecules and sixteen Fe(CO)4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ 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 C1+ site, C1+ 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 C1+ site, C1+ 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 C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There are a spread of Fe–C bond distances ranging from 1.76–1.82 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ 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 third C1+ site, C1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In eight of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C1+ atoms. There is one shorter (1.77 Å) and three longer (1.80 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ 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 C1+ site, C1+ 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 C1+ site, C1+ 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 C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.

36 MATERIALS SCIENCE↗