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DOE OSTI · 1751677

Materials Data on Fe23(BC)3 by Materials Project

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Abstract

Fe23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.51 Å. Both Fe–B bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two equivalent C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent C atoms. The Fe–Fe bond length is 2.43 Å. All Fe–C bond lengths are 2.06 Å. In the seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two equivalent B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the eighth Fe site, Fe is bonded in a distorted cuboctahedral geometry to twelve Fe atoms. In the ninth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the tenth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.

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36 MATERIALS SCIENCEB-C-Fecrystal structureFe23(BC)3

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2020-04-30. Materials Data on Fe23(BC)3 by Materials Project. https://doi.org/10.17188/1751677

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36 MATERIALS SCIENCE↗