Fe9BP2 crystallizes in the triclinic P1 space group. There are thirty-six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one B(3), one B(4), and one P(3) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one B(1), one P(1), and one P(4) atom. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one B(2), one P(2), and one P(5) atom. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one B(1), one P(1), and one P(6) atom. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one B(2), one P(2), and one P(7) atom. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one B(3), one B(4), and one P(8) atom. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one B(4), one P(3), and one P(6) atom. In the eighth Fe site, Fe(8) is bonded in a 3-coordinate geometry to one P(1), one P(4), and one P(7) atom. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one P(2), one P(5), and one P(8) atom. In the tenth Fe site, Fe(10) is bonded in a 3-coordinate geometry to one B(1), one P(3), and one P(6) atom. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one B(2), one P(4), and one P(7) atom. In the twelfth Fe site, Fe(12) is bonded in a 3-coordinate geometry to one B(3), one P(5), and one P(8) atom. In the thirteenth Fe site, Fe(13) is bonded in a 4-coordinate geometry to two equivalent B(1), one P(3), and one P(6) atom. In the fourteenth Fe site, Fe(14) is bonded in a 4-coordinate geometry to two equivalent B(2), one P(4), and one P(7) atom. In the fifteenth Fe site, Fe(15) is bonded in a 4-coordinate geometry to two equivalent B(3), one P(5), and one P(8) atom. In the sixteenth Fe site, Fe(16) is bonded in a 4-coordinate geometry to two equivalent B(4), one P(3), and one P(6) atom. In the seventeenth Fe site, Fe(17) is bonded in a 4-coordinate geometry to one P(4), one P(7), and two equivalent P(1) atoms. In the eighteenth Fe site, Fe(18) is bonded in a 4-coordinate geometry to one P(5), one P(8), and two equivalent P(2) atoms. In the nineteenth Fe site, Fe(19) is bonded to one B(1), one B(4), and two equivalent P(3) atoms to form distorted corner-sharing FeB2P2 tetrahedra. In the twentieth Fe site, Fe(20) is bonded to one B(2), one P(1), and two equivalent P(4) atoms to form distorted corner-sharing FeBP3 tetrahedra. In the twenty-first Fe site, Fe(21) is bonded to one B(3), one P(2), and two equivalent P(5) atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. In the twenty-second Fe site, Fe(22) is bonded in a 4-coordinate geometry to one B(1), one B(4), and two equivalent P(6) atoms. In the twenty-third Fe site, Fe(23) is bonded in a 4-coordinate geometry to one B(2), one P(1), and two equivalent P(7) atoms. In the twenty-fourth Fe site, Fe(24) is bonded to one B(3), one P(2), and two equivalent P(8) atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. In the twenty-fifth Fe site, Fe(25) is bonded in a distorted water-like geometry to one B(3) and one P(3) atom. In the twenty-sixth Fe site, Fe(26) is bonded in a 2-coordinate geometry to one B(1) and one P(4) atom. In the twenty-seventh Fe site, Fe(27) is bonded in a 2-coordinate geometry to one B(2) and one P(5) atom. In the twenty-eighth Fe site, Fe(28) is bonded in a distorted water-like geometry to one P(1) and one P(6) atom. In the twenty-ninth Fe site, Fe(29) is bonded in a 2-coordinate geometry to one P(2) and one P(7) atom. In the thirtieth Fe site, Fe(30) is bonded in a 2-coordinate geometry to one B(4) and one P(8) atom. In the thirty-first Fe site, Fe(31) is bonded in a 2-coordinate geometry to one B(4) and one P(3) atom. In the thirty-second Fe site, Fe(32) is bonded in a 2-coordinate geometry to one P(1) and one P(4) atom. In the thirty-third Fe site, Fe(33) is bonded in a 2-coordinate geometry to one P(2) and one P(5) atom. In the thirty-fourth Fe site, Fe(34) is bonded in a 2-coordinate geometry to one B(1) and one P(6) atom. In the thirty-fifth Fe site, Fe(35) is bonded in a 2-coordinate geometry to one B(2) and one P(7) atom. In the thirty-sixth Fe site, Fe(36) is bonded in a 2-coordinate geometry to one B(3) and one P(8) atom. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Fe(10), one Fe(19), one Fe(2), one Fe(22), one Fe(26), one Fe(34), one Fe(4), and two equivalent Fe(13) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Fe(11), one Fe(20), one Fe(23), one Fe(27), one Fe(3), one Fe(35), one Fe(5), and two equivalent Fe(14) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(12), one Fe(21), one Fe(24), one Fe(25), one Fe(36), one Fe(6), and two equivalent Fe(15) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(19), one Fe(22), one Fe(30), one Fe(31), one Fe(6), one Fe(7), and two equivalent Fe(16) atoms. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(20), one Fe(23), one Fe(28), one Fe(32), one Fe(4), one Fe(8), and two equivalent Fe(17) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Fe(21), one Fe(24), one Fe(29), one Fe(3), one Fe(33), one Fe(5), one Fe(9), and two equivalent Fe(18) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(10), one Fe(13), one Fe(16), one Fe(25), one Fe(31), one Fe(7), and two equivalent Fe(19) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Fe(11), one Fe(14), one Fe(17), one Fe(2), one Fe(26), one Fe(32), one Fe(8), and two equivalent Fe(20) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Fe(12), one Fe(15), one Fe(18), one Fe(27), one Fe(3), one Fe(33), one Fe(9), and two equivalent Fe(21) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Fe(10), one Fe(13), one Fe(16), one Fe(28), one Fe(34), one Fe(4), one Fe(7), and two equivalent Fe(22) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Fe(11), one Fe(14), one Fe(17), one Fe(29), one Fe(35), one Fe(5), one Fe(8), and two equivalent Fe(23) atoms. In the eighth P site, P(8) is bonded in a 9-coordinate geometry to one Fe(12), one Fe(15), one Fe(18), one Fe(30), one Fe(36), one Fe(6), one Fe(9), and two equivalent Fe(24) atoms.
Fe9BP2 crystallizes in the triclinic P1 space group. There are thirty-six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one B(3), one B(4), and one P(3) atom. The Fe(1)-B(3) bond length is 2.11 Å. The Fe(1)-B(4) bond length is 2.45 Å. The Fe(1)-P(3) bond length is 2.31 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one B(1), one P(1), and one P(4) atom. The Fe(2)-B(1) bond length is 2.14 Å. The Fe(2)-P(1) bond length is 2.47 Å. The Fe(2)-P(4) bond length is 2.31 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one B(2), one P(2), and one P(5) atom. The Fe(3)-B(2) bond length is 2.13 Å. The Fe(3)-P(2) bond length is 2.49 Å. The Fe(3)-P(5) bond length is 2.31 Å. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one B(1), one P(1), and one P(6) atom. The Fe(4)-B(1) bond length is 2.34 Å. The Fe(4)-P(1) bond length is 2.25 Å. The Fe(4)-P(6) bond length is 2.27 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one B(2), one P(2), and one P(7) atom. The Fe(5)-B(2) bond length is 2.37 Å. The Fe(5)-P(2) bond length is 2.24 Å. The Fe(5)-P(7) bond length is 2.28 Å. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one B(3), one B(4), and one P(8) atom. The Fe(6)-B(3) bond length is 2.49 Å. The Fe(6)-B(4) bond length is 2.11 Å. The Fe(6)-P(8) bond length is 2.31 Å. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one B(4), one P(3), and one P(6) atom. The Fe(7)-B(4) bond length is 2.24 Å. The Fe(7)-P(3) bond length is 2.25 Å. The Fe(7)-P(6) bond length is 2.31 Å. In the eighth Fe site, Fe(8) is bonded in a 3-coordinate geometry to one P(1), one P(4), and one P(7) atom. The Fe(8)-P(1) bond length is 2.32 Å. The Fe(8)-P(4) bond length is 2.23 Å. The Fe(8)-P(7) bond length is 2.33 Å. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one P(2), one P(5), and one P(8) atom. The Fe(9)-P(2) bond length is 2.30 Å. The Fe(9)-P(5) bond length is 2.23 Å. The Fe(9)-P(8) bond length is 2.35 Å. In the tenth Fe site, Fe(10) is bonded in a 3-coordinate geometry to one B(1), one P(3), and one P(6) atom. The Fe(10)-B(1) bond length is 2.24 Å. The Fe(10)-P(3) bond length is 2.31 Å. The Fe(10)-P(6) bond length is 2.25 Å. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one B(2), one P(4), and one P(7) atom. The Fe(11)-B(2) bond length is 2.27 Å. The Fe(11)-P(4) bond length is 2.33 Å. The Fe(11)-P(7) bond length is 2.24 Å. In the twelfth Fe site, Fe(12) is bonded in a 3-coordinate geometry to one B(3), one P(5), and one P(8) atom. The Fe(12)-B(3) bond length is 2.26 Å. The Fe(12)-P(5) bond length is 2.34 Å. The Fe(12)-P(8) bond length is 2.24 Å. In the thirteenth Fe site, Fe(13) is bonded in a 4-coordinate geometry to two equivalent B(1), one P(3), and one P(6) atom. There is one shorter (2.23 Å) and one longer (2.25 Å) Fe(13)-B(1) bond length. The Fe(13)-P(3) bond length is 2.33 Å. The Fe(13)-P(6) bond length is 2.32 Å. In the fourteenth Fe site, Fe(14) is bonded in a 4-coordinate geometry to two equivalent B(2), one P(4), and one P(7) atom. There is one shorter (2.21 Å) and one longer (2.27 Å) Fe(14)-B(2) bond length. The Fe(14)-P(4) bond length is 2.36 Å. The Fe(14)-P(7) bond length is 2.33 Å. In the fifteenth Fe site, Fe(15) is bonded in a 4-coordinate geometry to two equivalent B(3), one P(5), and one P(8) atom. There is one shorter (2.21 Å) and one longer (2.27 Å) Fe(15)-B(3) bond length. The Fe(15)-P(5) bond length is 2.35 Å. The Fe(15)-P(8) bond length is 2.33 Å. In the sixteenth Fe site, Fe(16) is bonded in a 4-coordinate geometry to two equivalent B(4), one P(3), and one P(6) atom. There is one shorter (2.21 Å) and one longer (2.27 Å) Fe(16)-B(4) bond length. The Fe(16)-P(3) bond length is 2.29 Å. The Fe(16)-P(6) bond length is 2.30 Å. In the seventeenth Fe site, Fe(17) is bonded in a 4-coordinate geometry to one P(4), one P(7), and two equivalent P(1) atoms. The Fe(17)-P(4) bond length is 2.27 Å. The Fe(17)-P(7) bond length is 2.31 Å. There is one shorter (2.26 Å) and one longer (2.27 Å) Fe(17)-P(1) bond length. In the eighteenth Fe site, Fe(18) is bonded in a 4-coordinate geometry to one P(5), one P(8), and two equivalent P(2) atoms. The Fe(18)-P(5) bond length is 2.27 Å. The Fe(18)-P(8) bond length is 2.31 Å. There is one shorter (2.26 Å) and one longer (2.27 Å) Fe(18)-P(2) bond length. In the nineteenth Fe site, Fe(19) is bonded to one B(1), one B(4), and two equivalent P(3) atoms to form distorted corner-sharing FeB2P2 tetrahedra. The Fe(19)-B(1) bond length is 2.19 Å. The Fe(19)-B(4) bond length is 2.16 Å. There is one shorter (2.26 Å) and one longer (2.31 Å) Fe(19)-P(3) bond length. In the twentieth Fe site, Fe(20) is bonded to one B(2), one P(1), and two equivalent P(4) atoms to form distorted corner-sharing FeBP3 tetrahedra. The Fe(20)-B(2) bond length is 2.15 Å. The Fe(20)-P(1) bond length is 2.31 Å. There is one shorter (2.27 Å) and one longer (2.30 Å) Fe(20)-P(4) bond length. In the twenty-first Fe site, Fe(21) is bonded to one B(3), one P(2), and two equivalent P(5) atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. The Fe(21)-B(3) bond length is 2.14 Å. The Fe(21)-P(2) bond length is 2.30 Å. There is one shorter (2.27 Å) and one longer (2.30 Å) Fe(21)-P(5) bond length. In the twenty-second Fe site, Fe(22) is bonded in a 4-coordinate geometry to one B(1), one B(4), and two equivalent P(6) atoms. The Fe(22)-B(1) bond length is 2.18 Å. The Fe(22)-B(4) bond length is 2.14 Å. There is one shorter (2.25 Å) and one longer (2.33 Å) Fe(22)-P(6) bond length. In the twenty-third Fe site, Fe(23) is bonded in a 4-coordinate geometry to one B(2), one P(1), and two equivalent P(7) atoms. The Fe(23)-B(2) bond length is 2.15 Å. The Fe(23)-P(1) bond length is 2.33 Å. There is one shorter (2.26 Å) and one longer (2.31 Å) Fe(23)-P(7) bond length. In the twenty-fourth Fe site, Fe(24) is bonded to one B(3), one P(2), and two equivalent P(8) atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. The Fe(24)-B(3) bond length is 2.13 Å. The Fe(24)-P(2) bond length is 2.34 Å. There is one shorter (2.27 Å) and one longer (2.30 Å) Fe(24)-P(8) bond length. In the twenty-fifth Fe site, Fe(25) is bonded in a distorted water-like geometry to one B(3) and one P(3) atom. The Fe(25)-B(3) bond length is 2.13 Å. The Fe(25)-P(3) bond length is 2.32 Å. In the twenty-sixth Fe site, Fe(26) is bonded in a 2-coordinate geometry to one B(1) and one P(4) atom. The Fe(26)-B(1) bond length is 2.17 Å. The Fe(26)-P(4) bond length is 2.34 Å. In the twenty-seventh Fe site, Fe(27) is bonded in a 2-coordinate geometry to one B(2) and one P(5) atom. The Fe(27)-B(2) bond length is 2.15 Å. The Fe(27)-P(5) bond length is 2.34 Å. In the twenty-eighth Fe site, Fe(28) is bonded in a distorted water-like geometry to one P(1) and one P(6) atom. The Fe(28)-P(1) bond length is 2.25 Å. The Fe(28)-P(6) bond length is 2.31 Å. In the twenty-ninth Fe site, Fe(29) is bonded in a 2-coordinate geometry to one P(2) and one P(7) atom. The Fe(29)-P(2) bond length is 2.26 Å. The Fe(29)-P(7) bond length is 2.33 Å. In the thirtieth Fe site, Fe(30) is bonded in a 2-coordinate geometry to one B(4) and one P(8) atom. The Fe(30)-B(4) bond length is 2.13 Å. The Fe(30)-P(8) bond length is 2.34 Å. In the thirty-first Fe site, Fe(31) is bonded in a 2-coordinate geometry to one B(4) and one P(3) atom. The Fe(31)-B(4) bond length is 2.22 Å. The Fe(31)-P(3) bond length is 2.34 Å. In the thirty-second Fe site, Fe(32) is bonded in a 2-coordinate geometry to one P(1) and one P(4) atom. The Fe(32)-P(1) bond length is 2.34 Å. The Fe(32)-P(4) bond length is 2.30 Å. In the thirty-third Fe site, Fe(33) is bonded in a 2-coordinate geometry to one P(2) and one P(5) atom. The Fe(33)-P(2) bond length is 2.33 Å. The Fe(33)-P(5) bond length is 2.30 Å. In the thirty-fourth Fe site, Fe(34) is bonded in a 2-coordinate geometry to one B(1) and one P(6) atom. The Fe(34)-B(1) bond length is 2.21 Å. The Fe(34)-P(6) bond length is 2.33 Å. In the thirty-fifth Fe site, Fe(35) is bonded in a 2-coordinate geometry to one B(2) and one P(7) atom. The Fe(35)-B(2) bond length is 2.19 Å. The Fe(35)-P(7) bond length is 2.32 Å. In the thirty-sixth Fe site, Fe(36) is bonded in a 2-coordinate geometry to one B(3) and one P(8) atom. The Fe(36)-B(3) bond length is 2.19 Å. The Fe(36)-P(8) bond length is 2.32 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Fe(10), one Fe(19), one Fe(2), one Fe(22), one Fe(26), one Fe(34), one Fe(4), and two equivalent Fe(13) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Fe(11), one Fe(20), one Fe(23), one Fe(27), one Fe(3), one Fe(35), one Fe(5), and two equivalent Fe(14) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(12), one Fe(21), one Fe(24), one Fe(25), one Fe(36), one Fe(6), and two equivalent Fe(15) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(19), one Fe(22), one Fe(30), one Fe(31), one Fe(6), one Fe(7), and two equivalent Fe(16) atoms. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(20), one Fe(23), one Fe(28), one Fe(32), one Fe(4), one Fe(8), and two equivalent Fe(17) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Fe(21), one Fe(24), one Fe(29), one Fe(3), one Fe(33), one Fe(5), one Fe(9), and two equivalent Fe(18) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(10), one Fe(13), one Fe(16), one Fe(25), one Fe(31), one Fe(7), and two equivalent Fe(19) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Fe(11), one Fe(14), one Fe(17), one Fe(2), one Fe(26), one Fe(32), one Fe(8), and two equivalent Fe(20) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Fe(12), one Fe(15), one Fe(18), one Fe(27), one Fe(3), one Fe(33), one Fe(9), and two equivalent Fe(21) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Fe(10), one Fe(13), one Fe(16), one Fe(28), one Fe(34), one Fe(4), one Fe(7), and two equivalent Fe(22) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Fe(11), one Fe(14), one Fe(17), one Fe(29), one Fe(35), one Fe(5), one Fe(8), and two equivalent Fe(23) atoms. In the eighth P site, P(8) is bonded in a 9-coordinate geometry to one Fe(12), one Fe(15), one Fe(18), one Fe(30), one Fe(36), one Fe(6), one Fe(9), and two equivalent Fe(24) atoms.