MnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(14), one O(19), one O(25), one O(28), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra;  a cornercorner with one P(1,8)O4 tetrahedra;  a cornercorner with one P(2)O4 tetrahedra;  a cornercorner with one P(4)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Mn site, Mn(2) is bonded to one O(15), one O(17), one O(18), one O(23), one O(4), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra;  a cornercorner with one P(1,8)O4 tetrahedra;  a cornercorner with one P(2)O4 tetrahedra;  a cornercorner with one P(3)O4 tetrahedra;  a cornercorner with one P(4)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(13), one O(2), one O(24), one O(28), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra;  a cornercorner with one P(4)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra; corners with two equivalent P(1,8)O4 tetrahedra; and corners with two equivalent P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth Mn site, Mn(4) is bonded to one O(15), one O(20), one O(21), one O(27), one O(6), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra;  a cornercorner with one P(2)O4 tetrahedra;  a cornercorner with one P(3)O4 tetrahedra; corners with two equivalent P(1,8)O4 tetrahedra; and corners with two equivalent P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are six inequivalent P sites. In the first P site, P(1,8) is bonded to one O(1), one O(11), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra; corners with two equivalent Mn(3)O6 octahedra; and  a cornercorner with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second P site, P(2) is bonded to one O(12), one O(17), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the third P site, P(3) is bonded to one O(10), one O(21), one O(23), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. In the fourth P site, P(4) is bonded to one O(19), one O(24), one O(26), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the fifth P site, P(5,6) is bonded to one O(16), one O(20), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra;  a cornercorner with one Mn(4)O6 octahedra;  a cornercorner with one P(1,8)O4 tetrahedra; and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the sixth P site, P(7) is bonded to one O(14), one O(22), one O(3), 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, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1,8) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(5,6) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(1,8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1,8) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(1,8) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(1,8) and one P(5,6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1,8) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(7) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mn(2); one Mn(4); and one P(5,6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(1,8) and one P(5,6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Mn(2) and one P(5,6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(5,6) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one P(7) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in an L-shaped geometry to one Mn(1) and one P(5,6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(1,8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Mn(1); one Mn(3); and one P(5,6) atom.
MnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(14), one O(19), one O(25), one O(28), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra;  a cornercorner with one P(1,8)O4 tetrahedra;  a cornercorner with one P(2)O4 tetrahedra;  a cornercorner with one P(4)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Mn(1)-O(12) bond length is 1.95 Å. The Mn(1)-O(14) bond length is 1.90 Å. The Mn(1)-O(19) bond length is 1.93 Å. The Mn(1)-O(25) bond length is 1.97 Å. The Mn(1)-O(28) bond length is 2.00 Å. The Mn(1)-O(8) bond length is 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(15), one O(17), one O(18), one O(23), one O(4), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra;  a cornercorner with one P(1,8)O4 tetrahedra;  a cornercorner with one P(2)O4 tetrahedra;  a cornercorner with one P(3)O4 tetrahedra;  a cornercorner with one P(4)O4 tetrahedra; and  an edgeedge with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Mn(2)-O(15) bond length is 2.00 Å. The Mn(2)-O(17) bond length is 1.93 Å. The Mn(2)-O(18) bond length is 1.97 Å. The Mn(2)-O(23) bond length is 1.90 Å. The Mn(2)-O(4) bond length is 1.90 Å. The Mn(2)-O(5) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(13), one O(2), one O(24), one O(28), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra;  a cornercorner with one P(4)O4 tetrahedra;  a cornercorner with one P(7)O4 tetrahedra; corners with two equivalent P(1,8)O4 tetrahedra; and corners with two equivalent P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Mn(3)-O(1) bond length is 1.95 Å. The Mn(3)-O(13) bond length is 1.95 Å. The Mn(3)-O(2) bond length is 2.00 Å. The Mn(3)-O(24) bond length is 2.00 Å. The Mn(3)-O(28) bond length is 2.28 Å. The Mn(3)-O(3) bond length is 2.01 Å. In the fourth Mn site, Mn(4) is bonded to one O(15), one O(20), one O(21), one O(27), one O(6), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra;  a cornercorner with one P(2)O4 tetrahedra;  a cornercorner with one P(3)O4 tetrahedra; corners with two equivalent P(1,8)O4 tetrahedra; and corners with two equivalent P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Mn(4)-O(15) bond length is 2.28 Å. The Mn(4)-O(20) bond length is 2.00 Å. The Mn(4)-O(21) bond length is 2.01 Å. The Mn(4)-O(27) bond length is 1.95 Å. The Mn(4)-O(6) bond length is 2.00 Å. The Mn(4)-O(9) bond length is 1.95 Å. There are six inequivalent P sites. In the first P site, P(1,8) is bonded to one O(1), one O(11), one O(13), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra; corners with two equivalent Mn(3)O6 octahedra; and  a cornercorner with one P(5,6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-48°. The P(1,8)-O(1) bond length is 1.53 Å. The P(1,8)-O(11) bond length is 1.62 Å. The P(1,8)-O(13) bond length is 1.54 Å. The P(1,8)-O(8) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(12), one O(17), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-45°. The P(2)-O(12) bond length is 1.50 Å. The P(2)-O(17) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(10), one O(21), one O(23), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(21) bond length is 1.48 Å. The P(3)-O(23) bond length is 1.61 Å. The P(3)-O(26) bond length is 1.59 Å. In the fourth P site, P(4) is bonded to one O(19), one O(24), one O(26), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-45°. The P(4)-O(19) bond length is 1.53 Å. The P(4)-O(24) bond length is 1.52 Å. The P(4)-O(26) bond length is 1.61 Å. The P(4)-O(5) bond length is 1.50 Å. In the fifth P site, P(5,6) is bonded to one O(16), one O(20), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra;  a cornercorner with one Mn(4)O6 octahedra;  a cornercorner with one P(1,8)O4 tetrahedra; and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The P(5,6)-O(16) bond length is 1.54 Å. The P(5,6)-O(20) bond length is 1.49 Å. The P(5,6)-O(25) bond length is 1.60 Å. The P(5,6)-O(28) bond length is 1.60 Å. In the sixth P site, P(7) is bonded to one O(14), one O(22), one O(3), 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, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. The P(7)-O(14) bond length is 1.61 Å. The P(7)-O(22) bond length is 1.53 Å. The P(7)-O(3) bond length is 1.48 Å. The P(7)-O(7) bond length is 1.59 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1,8) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(5,6) atom. The O(2)-P(5,6) bond length is 1.49 Å. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(1,8) atom. The O(4)-P(1,8) bond length is 1.59 Å. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1,8) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(1,8) atom. The O(9)-P(1,8) bond length is 1.54 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(1,8) and one P(5,6) atom. The O(11)-P(5,6) bond length is 1.54 Å. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1,8) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(7) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mn(2); one Mn(4); and one P(5,6) atom. The O(15)-P(5,6) bond length is 1.60 Å. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(1,8) and one P(5,6) atom. The O(16)-P(1,8) bond length is 1.62 Å. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Mn(2) and one P(5,6) atom. The O(18)-P(5,6) bond length is 1.60 Å. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(5,6) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one P(7) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in an L-shaped geometry to one Mn(1) and one P(5,6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(1,8) atom. The O(27)-P(1,8) bond length is 1.53 Å. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Mn(1); one Mn(3); and one P(5,6) atom.