LaFe4P12 crystallizes in the cubic Im-3 space group. La(1) is bonded to twelve equivalent P(1) atoms to form LaP12 cuboctahedra that share faces with eight equivalent Fe(1)P6 octahedra. Fe(1) is bonded to six equivalent P(1) atoms to form FeP6 octahedra that share corners with six equivalent Fe(1)P6 octahedra and faces with two equivalent La(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. P(1) is bonded in a 5-coordinate geometry to one La(1), two equivalent Fe(1), and two equivalent P(1) atoms.
LaFe4P12 crystallizes in the cubic Im-3 space group. La(1) is bonded to twelve equivalent P(1) atoms to form LaP12 cuboctahedra that share faces with eight equivalent Fe(1)P6 octahedra. All La(1)-P(1) bond lengths are 3.00 Å. Fe(1) is bonded to six equivalent P(1) atoms to form FeP6 octahedra that share corners with six equivalent Fe(1)P6 octahedra and faces with two equivalent La(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Fe(1)-P(1) bond lengths are 2.25 Å. P(1) is bonded in a 5-coordinate geometry to one La(1), two equivalent Fe(1), and two equivalent P(1) atoms. There is one shorter (2.27 Å) and one longer (2.36 Å) P(1)-P(1) bond length.