Li(Fe3P2)2 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Fe(1) and six equivalent P(2) atoms to form distorted face-sharing LiFe6P6 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent P(1), and two equivalent P(2) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one P(1) and four equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Fe(1), and four equivalent Fe(2) atoms.
Li(Fe3P2)2 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Fe(1) and six equivalent P(2) atoms to form distorted face-sharing LiFe6P6 cuboctahedra. All Li(1)-Fe(1) bond lengths are 2.82 Å. All Li(1)-P(2) bond lengths are 2.64 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent P(1), and two equivalent P(2) atoms. Both Fe(1)-P(1) bond lengths are 2.24 Å. Both Fe(1)-P(2) bond lengths are 2.21 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one P(1) and four equivalent P(2) atoms. The Fe(2)-P(1) bond length is 2.39 Å. All Fe(2)-P(2) bond lengths are 2.31 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Fe(1), and four equivalent Fe(2) atoms.