Li2MnP2O7 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(13), one O(2), one O(22), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(16), one O(27), one O(3), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(11), one O(20), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(19), and one O(24) atom. In the fifth Li site, Li(5) is bonded in a T-shaped geometry to one O(12), one O(18), and one O(26) atom. In the sixth Li site, Li(6) is bonded to one O(15), one O(17), one O(24), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the seventh Li site, Li(7) is bonded in a distorted see-saw-like geometry to one O(11), one O(15), one O(17), and one O(8) atom. In the eighth Li site, Li(8) is bonded in a distorted T-shaped geometry to one O(1), one O(10), and one O(25) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(20), one O(22), one O(28), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(17), one O(18), one O(25), one O(28), and one O(8) atom. In the third Mn site, Mn(3) is bonded to one O(13), one O(14), one O(19), one O(2), one O(27), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(15), one O(26), one O(6), and one O(7) atom. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(18), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. In the second P site, P(2) is bonded to one O(12), one O(13), one O(16), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth P site, P(4) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the fifth P site, P(5) is bonded to one O(17), one O(19), one O(23), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 55-59°. In the sixth P site, P(6) is bonded to one O(15), one O(20), one O(21), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-59°. In the seventh P site, P(7) is bonded to one O(21), one O(22), one O(25), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the eighth P site, P(8) is bonded to one O(14), one O(23), one O(26), and one O(27) atom to form PO4 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-63°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(2), and one P(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one P(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(6), one Mn(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one P(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(7), one Mn(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(8), one Mn(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Li(3), one Li(4), one Li(7), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(5), one Mn(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(8) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Li(7), one Mn(4), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one P(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Mn(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Li(5), one Mn(2), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one P(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(6) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one P(5) and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(8), one Mn(2), and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(5), one Mn(4), and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one P(5) atom.
Li2MnP2O7 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(13), one O(2), one O(22), one O(4), and one O(5) atom. The Li(1)-O(13) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(22) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.29 Å. The Li(1)-O(5) bond length is 2.47 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(16), one O(27), one O(3), one O(4), and one O(5) atom. The Li(2)-O(16) bond length is 2.15 Å. The Li(2)-O(27) bond length is 1.99 Å. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.46 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(11), one O(20), and one O(9) atom. The Li(3)-O(11) bond length is 2.00 Å. The Li(3)-O(20) bond length is 1.96 Å. The Li(3)-O(9) bond length is 2.38 Å. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(19), and one O(24) atom. The Li(4)-O(11) bond length is 2.31 Å. The Li(4)-O(19) bond length is 1.96 Å. The Li(4)-O(24) bond length is 1.96 Å. In the fifth Li site, Li(5) is bonded in a T-shaped geometry to one O(12), one O(18), and one O(26) atom. The Li(5)-O(12) bond length is 1.97 Å. The Li(5)-O(18) bond length is 2.20 Å. The Li(5)-O(26) bond length is 2.08 Å. In the sixth Li site, Li(6) is bonded to one O(15), one O(17), one O(24), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Li(6)-O(15) bond length is 2.20 Å. The Li(6)-O(17) bond length is 2.02 Å. The Li(6)-O(24) bond length is 2.02 Å. The Li(6)-O(6) bond length is 1.95 Å. In the seventh Li site, Li(7) is bonded in a distorted see-saw-like geometry to one O(11), one O(15), one O(17), and one O(8) atom. The Li(7)-O(11) bond length is 2.15 Å. The Li(7)-O(15) bond length is 2.00 Å. The Li(7)-O(17) bond length is 2.17 Å. The Li(7)-O(8) bond length is 1.91 Å. In the eighth Li site, Li(8) is bonded in a distorted T-shaped geometry to one O(1), one O(10), and one O(25) atom. The Li(8)-O(1) bond length is 1.96 Å. The Li(8)-O(10) bond length is 2.12 Å. The Li(8)-O(25) bond length is 2.06 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(20), one O(22), one O(28), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. The Mn(1)-O(20) bond length is 2.20 Å. The Mn(1)-O(22) bond length is 2.29 Å. The Mn(1)-O(28) bond length is 2.24 Å. The Mn(1)-O(4) bond length is 2.20 Å. The Mn(1)-O(5) bond length is 2.17 Å. The Mn(1)-O(9) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(17), one O(18), one O(25), one O(28), and one O(8) atom. The Mn(2)-O(1) bond length is 2.12 Å. The Mn(2)-O(17) bond length is 2.55 Å. The Mn(2)-O(18) bond length is 2.12 Å. The Mn(2)-O(25) bond length is 2.19 Å. The Mn(2)-O(28) bond length is 2.19 Å. The Mn(2)-O(8) bond length is 2.15 Å. In the third Mn site, Mn(3) is bonded to one O(13), one O(14), one O(19), one O(2), one O(27), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The Mn(3)-O(13) bond length is 2.17 Å. The Mn(3)-O(14) bond length is 2.15 Å. The Mn(3)-O(19) bond length is 2.22 Å. The Mn(3)-O(2) bond length is 2.15 Å. The Mn(3)-O(27) bond length is 2.33 Å. The Mn(3)-O(7) bond length is 2.26 Å. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(15), one O(26), one O(6), and one O(7) atom. The Mn(4)-O(10) bond length is 2.12 Å. The Mn(4)-O(12) bond length is 2.17 Å. The Mn(4)-O(15) bond length is 2.57 Å. The Mn(4)-O(26) bond length is 2.15 Å. The Mn(4)-O(6) bond length is 2.12 Å. The Mn(4)-O(7) bond length is 2.25 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(18), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. The P(1)-O(16) bond length is 1.64 Å. The P(1)-O(18) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(12), one O(13), one O(16), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.51 Å. The P(2)-O(16) bond length is 1.66 Å. The P(2)-O(24) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(11), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(3) bond length is 1.66 Å. The P(3)-O(5) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(2) bond length is 1.51 Å. The P(4)-O(3) bond length is 1.65 Å. The P(4)-O(8) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(17), one O(19), one O(23), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 55-59°. The P(5)-O(17) bond length is 1.55 Å. The P(5)-O(19) bond length is 1.52 Å. The P(5)-O(23) bond length is 1.61 Å. The P(5)-O(28) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(15), one O(20), one O(21), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-59°. The P(6)-O(15) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.52 Å. The P(6)-O(21) bond length is 1.61 Å. The P(6)-O(7) bond length is 1.55 Å. In the seventh P site, P(7) is bonded to one O(21), one O(22), one O(25), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. The P(7)-O(21) bond length is 1.64 Å. The P(7)-O(22) bond length is 1.54 Å. The P(7)-O(25) bond length is 1.54 Å. The P(7)-O(9) bond length is 1.52 Å. In the eighth P site, P(8) is bonded to one O(14), one O(23), one O(26), and one O(27) atom to form PO4 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-63°. The P(8)-O(14) bond length is 1.51 Å. The P(8)-O(23) bond length is 1.63 Å. The P(8)-O(26) bond length is 1.54 Å. The P(8)-O(27) bond length is 1.54 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(2), and one P(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one P(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(6), one Mn(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one P(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(7), one Mn(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(8), one Mn(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Li(3), one Li(4), one Li(7), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(5), one Mn(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(8) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Li(7), one Mn(4), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one P(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Mn(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Li(5), one Mn(2), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one P(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(6) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one P(5) and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(8), one Mn(2), and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(5), one Mn(4), and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one P(5) atom.