Ti4Fe2P3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one P(2) and four equivalent P(1) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), one P(2), and four equivalent P(1) atoms. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to two equivalent P(1) and two equivalent P(2) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent Ti(2), two equivalent P(1), and two 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 one Ti(3), two equivalent Ti(1), four equivalent Ti(2), and two equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Fe(1) atoms.
Ti4Fe2P3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one P(2) and four equivalent P(1) atoms. The Ti(1)-P(2) bond length is 2.47 Å. All Ti(1)-P(1) bond lengths are 2.57 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), one P(2), and four equivalent P(1) atoms. Both Ti(2)-Fe(1) bond lengths are 2.70 Å. The Ti(2)-P(2) bond length is 2.68 Å. There are two shorter (2.53 Å) and two longer (2.58 Å) Ti(2)-P(1) bond lengths. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to two equivalent P(1) and two equivalent P(2) atoms. Both Ti(3)-P(1) bond lengths are 2.49 Å. Both Ti(3)-P(2) bond lengths are 2.42 Å. Fe(1) is bonded in a 4-coordinate geometry to two equivalent Ti(2), two equivalent P(1), and two equivalent P(2) atoms. There is one shorter (2.35 Å) and one longer (2.39 Å) Fe(1)-P(1) bond length. Both Fe(1)-P(2) bond lengths are 2.27 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Ti(3), two equivalent Ti(1), four equivalent Ti(2), and two equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Fe(1) atoms.