Fe5PB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to eight equivalent Fe(2), four equivalent B(1), and two equivalent P(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Fe(1), three equivalent B(1), and two equivalent P(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeFe2B3P2 trigonal bipyramids. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), six equivalent Fe(2), and one B(1) atom. P(1) is bonded in a 10-coordinate geometry to two equivalent Fe(1) and eight equivalent Fe(2) atoms.
Fe5PB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to eight equivalent Fe(2), four equivalent B(1), and two equivalent P(1) atoms. All Fe(1)-Fe(2) bond lengths are 2.49 Å. All Fe(1)-B(1) bond lengths are 2.20 Å. Both Fe(1)-P(1) bond lengths are 2.57 Å. In the second Fe site, Fe(2) is bonded to two equivalent Fe(1), three equivalent B(1), and two equivalent P(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeFe2B3P2 trigonal bipyramids. There are two shorter (2.14 Å) and one longer (2.19 Å) Fe(2)-B(1) bond length. Both Fe(2)-P(1) bond lengths are 2.33 Å. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), six equivalent Fe(2), and one B(1) atom. The B(1)-B(1) bond length is 1.81 Å. P(1) is bonded in a 10-coordinate geometry to two equivalent Fe(1) and eight equivalent Fe(2) atoms.