Li3Fe2(PO4)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one P(1), one O(1), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Fe(1), one P(2), one O(16), and one O(5) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one P(2) and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one Fe(1), one P(4), one O(11), one O(16), and one O(19) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one Fe(4), one P(5), one O(20), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one P(6), one O(17), one O(24), and one O(8) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one O(16), and one O(7) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one P(1) and one O(10) atom. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one P(6) and one O(15) atom. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one Li(5), one P(3), one O(18), and one O(9) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(2), one O(1), one O(2), and one O(8) atom. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one O(4), and one O(5) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Fe(4), one O(13), one O(14), one O(15), one O(3), and one O(7) atom. In the fourth P site, P(4) is bonded in a 2-coordinate geometry to one Li(4), one O(12), one O(18), and one O(22) atom. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one Li(5), one O(20), and one O(21) atom. In the sixth P site, P(6) is bonded in a 5-coordinate geometry to one Li(6), one Fe(3), one O(17), one O(23), and one O(24) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(3) and one O(22) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one P(2) and one O(6) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one P(3), and one O(13) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Li(6), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(5), one Fe(4), and one O(14) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Fe(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Li(4) and one O(16) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one P(4) and one O(18) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one P(3) and one O(7) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one P(3), one O(15), and one O(9) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Fe(3), one P(3), and one O(14) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one O(11) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Li(6) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(4), one P(4), and one O(12) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Li(4) and one O(21) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(5) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 1-coordinate geometry to one P(5) and one O(19) atom. In the twenty-second O site, O(22) is bonded in a water-like geometry to one P(4) and one O(3) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one P(6) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Li(6) and one P(6) atom.
Li3Fe2(PO4)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one P(1), one O(1), and one O(8) atom. The Li(1)-P(1) bond length is 1.56 Å. The Li(1)-O(1) bond length is 1.23 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Fe(1), one P(2), one O(16), and one O(5) atom. The Li(2)-Fe(1) bond length is 1.43 Å. The Li(2)-P(2) bond length is 1.36 Å. The Li(2)-O(16) bond length is 1.93 Å. The Li(2)-O(5) bond length is 1.37 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one P(2) and one O(8) atom. The Li(3)-P(2) bond length is 2.04 Å. The Li(3)-O(8) bond length is 2.42 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one Fe(1), one P(4), one O(11), one O(16), and one O(19) atom. The Li(4)-Fe(1) bond length is 1.41 Å. The Li(4)-P(4) bond length is 1.27 Å. The Li(4)-O(11) bond length is 1.42 Å. The Li(4)-O(16) bond length is 1.41 Å. The Li(4)-O(19) bond length is 2.38 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one Fe(4), one P(5), one O(20), and one O(9) atom. The Li(5)-Fe(4) bond length is 1.51 Å. The Li(5)-P(5) bond length is 1.32 Å. The Li(5)-O(20) bond length is 1.35 Å. The Li(5)-O(9) bond length is 1.90 Å. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one P(6), one O(17), one O(24), and one O(8) atom. The Li(6)-P(6) bond length is 1.54 Å. The Li(6)-O(17) bond length is 2.18 Å. The Li(6)-O(24) bond length is 1.19 Å. The Li(6)-O(8) bond length is 2.56 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one O(16), and one O(7) atom. The Fe(1)-O(16) bond length is 1.80 Å. The Fe(1)-O(7) bond length is 1.85 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one P(1) and one O(10) atom. The Fe(2)-P(1) bond length is 1.58 Å. The Fe(2)-O(10) bond length is 1.38 Å. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one P(6) and one O(15) atom. The Fe(3)-P(6) bond length is 1.57 Å. The Fe(3)-O(15) bond length is 1.45 Å. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one Li(5), one P(3), one O(18), and one O(9) atom. The Fe(4)-P(3) bond length is 2.46 Å. The Fe(4)-O(18) bond length is 1.83 Å. The Fe(4)-O(9) bond length is 1.76 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(2), one O(1), one O(2), and one O(8) atom. The P(1)-O(1) bond length is 1.18 Å. The P(1)-O(2) bond length is 1.31 Å. The P(1)-O(8) bond length is 1.87 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one O(4), and one O(5) atom. The P(2)-O(4) bond length is 1.98 Å. The P(2)-O(5) bond length is 1.60 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Fe(4), one O(13), one O(14), one O(15), one O(3), and one O(7) atom. The P(3)-O(13) bond length is 1.99 Å. The P(3)-O(14) bond length is 2.07 Å. The P(3)-O(15) bond length is 2.23 Å. The P(3)-O(3) bond length is 1.96 Å. The P(3)-O(7) bond length is 1.61 Å. In the fourth P site, P(4) is bonded in a 2-coordinate geometry to one Li(4), one O(12), one O(18), and one O(22) atom. The P(4)-O(12) bond length is 1.98 Å. The P(4)-O(18) bond length is 1.60 Å. The P(4)-O(22) bond length is 2.05 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one Li(5), one O(20), and one O(21) atom. The P(5)-O(20) bond length is 1.60 Å. The P(5)-O(21) bond length is 1.76 Å. In the sixth P site, P(6) is bonded in a 5-coordinate geometry to one Li(6), one Fe(3), one O(17), one O(23), and one O(24) atom. The P(6)-O(17) bond length is 1.90 Å. The P(6)-O(23) bond length is 1.30 Å. The P(6)-O(24) bond length is 1.14 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(3) and one O(22) atom. The O(3)-O(22) bond length is 1.41 Å. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one P(2) and one O(6) atom. The O(4)-O(6) bond length is 1.08 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one P(3), and one O(13) atom. The O(7)-O(13) bond length is 1.75 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Li(6), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(5), one Fe(4), and one O(14) atom. The O(9)-O(14) bond length is 1.54 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Fe(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Li(4) and one O(16) atom. The O(11)-O(16) bond length is 1.40 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one P(4) and one O(18) atom. The O(12)-O(18) bond length is 1.81 Å. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one P(3) and one O(7) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one P(3), one O(15), and one O(9) atom. The O(14)-O(15) bond length is 1.27 Å. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Fe(3), one P(3), and one O(14) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one O(11) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Li(6) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(4), one P(4), and one O(12) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Li(4) and one O(21) atom. The O(19)-O(21) bond length is 1.29 Å. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(5) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 1-coordinate geometry to one P(5) and one O(19) atom. In the twenty-second O site, O(22) is bonded in a water-like geometry to one P(4) and one O(3) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one P(6) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Li(6) and one P(6) atom.