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Fe2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe is bonded in a 4-coordinate geometry to four equivalent B atoms. All Fe–B bond lengths are 2.17 Å. B is bonded in a 10-coordinate geometry to eight equivalent Fe and two equivalent B atoms. Both B–B bond lengths are 2.12 Å.
FeB crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are five shorter (2.14 Å) and two longer (2.15 Å) Fe–B bond lengths. B3- is bonded in a 9-coordinate geometry to seven equivalent Fe3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.79 Å.
Fe2B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded in a 4-coordinate geometry to four equivalent B atoms. All Fe–B bond lengths are 2.15 Å. B is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
FeB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Fe is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing FeB12 cuboctahedra. All Fe–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to six equivalent Fe and three equivalent B atoms. All B–B bond lengths are 1.74 Å.
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.
FeB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Fe–B bond distances ranging from 2.14–2.17 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Fe3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å.
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.
Fe2B7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 2.00–2.28 Å. In the second Fe site, Fe is bonded to twelve B atoms to form a mixture of distorted edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 1.97–2.28 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Fe and ten B atoms. Both Fe–Fe bond lengths are 2.60 Å. There are a spread of Fe–B bond distances ranging from 2.06–2.28 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Fe and twelve B atoms. There are a spread of Fe–B bond distances ranging from 1.95–2.68 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.89 Å. In the second B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There are a spread of B–B bond distances ranging from 1.71–2.03 Å. In the third B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is one shorter (1.63 Å) and one longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. There is two shorter (1.82 Å) and one longer (1.86 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) B–B bond length. In the sixth B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to four Fe and four B atoms. Both B–B bond lengths are 1.78 Å. In the eighth B site, B is bonded in a distorted q6 geometry to five Fe and four B atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the ninth B site, B is bonded in a 8-coordinate geometry to two Fe and six B atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to four equivalent Fe and four B atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to two equivalent Fe and five B atoms. The B–B bond length is 1.74 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to three Fe and four B atoms. In the thirteenth B site, B is bonded in a 9-coordinate geometry to five Fe and four B atoms. In the fourteenth B site, B is bonded in a 8-coordinate geometry to three Fe and five B atoms.