Ba4MgMn4(P2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(14), one O(19), one O(20), one O(28), one O(5), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(10), one O(20), one O(24), one O(25), one O(5), and one O(6) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(11), one O(16), one O(17), one O(18), one O(21), one O(23), one O(7), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(17), one O(18), one O(22), one O(27), one O(7), and one O(8) atom. Mg(1) is bonded in a 3-coordinate geometry to one Mn(4), one O(13), one O(24), and one O(5) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(16), one O(17), one O(21), one O(25), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(19), one O(27), and one O(28) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(15), one O(18), one O(22), and one O(26) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one Mg(1), one O(11), one O(13), one O(23), and one O(9) atom. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(2), one O(26), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(8)O4 tetrahedra and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(10), one O(16), and one O(25) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-53°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(23), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra and  a cornercorner with one Mn(3)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fifth P site, P(5) is bonded to one O(1), one O(20), one O(28), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the sixth P site, P(6) is bonded to one O(17), one O(22), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O6 octahedra. In the seventh P site, P(7) is bonded to one O(18), one O(21), 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 P(4)O4 tetrahedra, and  a cornercorner with one Mn(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. In the eighth P site, P(8) is bonded to one O(19), one O(2), one O(24), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one Mn(2)O5 trigonal bipyramid. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Mn(1), and one P(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(3), one Mn(3), one Mn(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(1), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(3), and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to one Ba(1), one Mn(2), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Ba(3), one Mn(1), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Mn(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(4), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ba(2), one Mg(1), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(1), and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(2), and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted linear geometry to one Ba(1), one Mn(2), and one P(5) atom.
Ba4MgMn4(P2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(14), one O(19), one O(20), one O(28), one O(5), one O(6), and one O(9) atom. The Ba(1)-O(14) bond length is 2.94 Å. The Ba(1)-O(19) bond length is 2.72 Å. The Ba(1)-O(20) bond length is 2.82 Å. The Ba(1)-O(28) bond length is 3.27 Å. The Ba(1)-O(5) bond length is 2.90 Å. The Ba(1)-O(6) bond length is 2.78 Å. The Ba(1)-O(9) bond length is 2.74 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(10), one O(20), one O(24), one O(25), one O(5), and one O(6) atom. The Ba(2)-O(10) bond length is 2.75 Å. The Ba(2)-O(20) bond length is 2.64 Å. The Ba(2)-O(24) bond length is 2.78 Å. The Ba(2)-O(25) bond length is 2.89 Å. The Ba(2)-O(5) bond length is 2.94 Å. The Ba(2)-O(6) bond length is 2.65 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(11), one O(16), one O(17), one O(18), one O(21), one O(23), one O(7), and one O(8) atom. The Ba(3)-O(11) bond length is 2.92 Å. The Ba(3)-O(16) bond length is 2.80 Å. The Ba(3)-O(17) bond length is 2.80 Å. The Ba(3)-O(18) bond length is 2.92 Å. The Ba(3)-O(21) bond length is 2.87 Å. The Ba(3)-O(23) bond length is 2.65 Å. The Ba(3)-O(7) bond length is 2.69 Å. The Ba(3)-O(8) bond length is 2.72 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(17), one O(18), one O(22), one O(27), one O(7), and one O(8) atom. The Ba(4)-O(12) bond length is 2.83 Å. The Ba(4)-O(15) bond length is 2.91 Å. The Ba(4)-O(17) bond length is 2.74 Å. The Ba(4)-O(18) bond length is 2.82 Å. The Ba(4)-O(22) bond length is 3.03 Å. The Ba(4)-O(27) bond length is 2.95 Å. The Ba(4)-O(7) bond length is 2.71 Å. The Ba(4)-O(8) bond length is 2.80 Å. Mg(1) is bonded in a 3-coordinate geometry to one Mn(4), one O(13), one O(24), and one O(5) atom. The Mg(1)-Mn(4) bond length is 2.70 Å. The Mg(1)-O(13) bond length is 2.06 Å. The Mg(1)-O(24) bond length is 1.96 Å. The Mg(1)-O(5) bond length is 2.09 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(16), one O(17), one O(21), one O(25), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(6)O4 tetrahedra. The Mn(1)-O(12) bond length is 2.24 Å. The Mn(1)-O(16) bond length is 2.19 Å. The Mn(1)-O(17) bond length is 2.27 Å. The Mn(1)-O(21) bond length is 2.19 Å. The Mn(1)-O(25) bond length is 2.15 Å. The Mn(1)-O(8) bond length is 2.50 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(19), one O(27), and one O(28) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Mn(2)-O(10) bond length is 2.18 Å. The Mn(2)-O(14) bond length is 2.18 Å. The Mn(2)-O(19) bond length is 2.36 Å. The Mn(2)-O(27) bond length is 2.14 Å. The Mn(2)-O(28) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(15), one O(18), one O(22), and one O(26) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Mn(3)-O(11) bond length is 2.38 Å. The Mn(3)-O(15) bond length is 2.16 Å. The Mn(3)-O(18) bond length is 2.25 Å. The Mn(3)-O(22) bond length is 2.15 Å. The Mn(3)-O(26) bond length is 2.05 Å. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one Mg(1), one O(11), one O(13), one O(23), and one O(9) atom. The Mn(4)-O(11) bond length is 2.33 Å. The Mn(4)-O(13) bond length is 2.51 Å. The Mn(4)-O(23) bond length is 2.29 Å. The Mn(4)-O(9) bond length is 2.17 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(2), one O(26), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(8)O4 tetrahedra and corners with two equivalent Mn(3)O5 trigonal bipyramids. The P(1)-O(15) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.63 Å. The P(1)-O(26) bond length is 1.52 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(16), and one O(25) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-53°. The P(2)-O(1) bond length is 1.64 Å. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(16) bond length is 1.53 Å. The P(2)-O(25) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(11), one O(13), one O(23), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra and  a cornercorner with one Mn(3)O5 trigonal bipyramid. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(23) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.64 Å. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(27) bond length is 1.54 Å. The P(4)-O(3) bond length is 1.63 Å. In the fifth P site, P(5) is bonded to one O(1), one O(20), one O(28), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and  a cornercorner with one Mn(2)O5 trigonal bipyramid. The P(5)-O(1) bond length is 1.63 Å. The P(5)-O(20) bond length is 1.52 Å. The P(5)-O(28) bond length is 1.52 Å. The P(5)-O(5) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(17), one O(22), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O6 octahedra. The P(6)-O(17) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.52 Å. The P(6)-O(4) bond length is 1.61 Å. The P(6)-O(8) bond length is 1.54 Å. In the seventh P site, P(7) is bonded to one O(18), one O(21), 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 P(4)O4 tetrahedra, and  a cornercorner with one Mn(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. The P(7)-O(18) bond length is 1.55 Å. The P(7)-O(21) bond length is 1.53 Å. The P(7)-O(3) bond length is 1.63 Å. The P(7)-O(7) bond length is 1.52 Å. In the eighth P site, P(8) is bonded to one O(19), one O(2), one O(24), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one Mn(2)O5 trigonal bipyramid. The P(8)-O(19) bond length is 1.55 Å. The P(8)-O(2) bond length is 1.62 Å. The P(8)-O(24) bond length is 1.53 Å. The P(8)-O(6) bond length is 1.54 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one P(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Mn(1), and one P(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(3), one Mn(3), one Mn(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(1), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), one Mn(3), and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to one Ba(1), one Mn(2), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Ba(3), one Mn(1), and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Mn(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(3), one Mn(4), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ba(2), one Mg(1), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(1), and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Ba(4), one Mn(2), and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted linear geometry to one Ba(1), one Mn(2), and one P(5) atom.