Materials Data on Fe2B7 by Materials Project

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.