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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3B by Materials Project

Fe3B is Cementite structured and crystallizes in the orthorhombic Pnma 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 three equivalent B atoms. There are two shorter (2.13 Å) and one longer (2.49 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.28 Å. B is bonded in a 9-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3B by Materials Project

Fe3B crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent B atoms. There are one shorter (2.13 Å) and one longer (2.23 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.12–2.31 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.18–2.21 Å. B is bonded in a 9-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗