Ba2MgMo4(P2O7)4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(19), one O(21), one O(22), one O(23), one O(3), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(2), one O(20), one O(24), one O(26), one O(27), one O(28), one O(4), one O(7), and one O(9) atom. Mg(1) is bonded to one O(12), one O(14), one O(15), one O(25), and one O(5) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one P(6)O4 tetrahedra. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(24), one O(26), one O(4), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(23), one O(25), and one O(3) atom. In the third Mo site, Mo(3) is bonded to one O(15), one O(16), one O(21), one O(28), one O(5), and one O(6) atom to form MoO6 octahedra 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,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. In the fourth Mo site, Mo(4) is bonded to one O(17), one O(18), one O(19), one O(20), one O(7), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)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,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the third P site, P(3) is bonded to one O(11), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth P site, P(4) is bonded to one O(12), one O(27), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(26), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. In the seventh P site, P(7) is bonded to one O(16), one O(20), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the eighth P site, P(8) is bonded to one O(15), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-56°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Ba(2), one Mo(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mg(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one P(2), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(3), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(4), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(3), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(2), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Ba(2), one P(4), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(3), and one P(5) atom.
Ba2MgMo4(P2O7)4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(19), one O(21), one O(22), one O(23), one O(3), and one O(8) atom. The Ba(1)-O(1) bond length is 2.94 Å. The Ba(1)-O(10) bond length is 2.82 Å. The Ba(1)-O(12) bond length is 3.06 Å. The Ba(1)-O(13) bond length is 3.42 Å. The Ba(1)-O(19) bond length is 3.02 Å. The Ba(1)-O(21) bond length is 3.03 Å. The Ba(1)-O(22) bond length is 3.23 Å. The Ba(1)-O(23) bond length is 2.92 Å. The Ba(1)-O(3) bond length is 2.75 Å. The Ba(1)-O(8) bond length is 3.25 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(2), one O(20), one O(24), one O(26), one O(27), one O(28), one O(4), one O(7), and one O(9) atom. The Ba(2)-O(11) bond length is 2.73 Å. The Ba(2)-O(2) bond length is 3.03 Å. The Ba(2)-O(20) bond length is 2.93 Å. The Ba(2)-O(24) bond length is 3.05 Å. The Ba(2)-O(26) bond length is 3.16 Å. The Ba(2)-O(27) bond length is 3.05 Å. The Ba(2)-O(28) bond length is 2.90 Å. The Ba(2)-O(4) bond length is 2.92 Å. The Ba(2)-O(7) bond length is 3.22 Å. The Ba(2)-O(9) bond length is 2.94 Å. Mg(1) is bonded to one O(12), one O(14), one O(15), one O(25), and one O(5) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Mo(3)O6 octahedra, and  an edgeedge with one P(6)O4 tetrahedra. The Mg(1)-O(12) bond length is 2.00 Å. The Mg(1)-O(14) bond length is 2.34 Å. The Mg(1)-O(15) bond length is 2.07 Å. The Mg(1)-O(25) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 1.98 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(24), one O(26), one O(4), and one O(9) atom. The Mo(1)-O(11) bond length is 2.77 Å. The Mo(1)-O(2) bond length is 2.27 Å. The Mo(1)-O(24) bond length is 2.20 Å. The Mo(1)-O(26) bond length is 2.20 Å. The Mo(1)-O(4) bond length is 2.24 Å. The Mo(1)-O(9) bond length is 2.87 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(23), one O(25), and one O(3) atom. The Mo(2)-O(1) bond length is 2.21 Å. The Mo(2)-O(10) bond length is 2.53 Å. The Mo(2)-O(23) bond length is 2.19 Å. The Mo(2)-O(25) bond length is 2.28 Å. The Mo(2)-O(3) bond length is 2.24 Å. In the third Mo site, Mo(3) is bonded to one O(15), one O(16), one O(21), one O(28), one O(5), and one O(6) atom to form MoO6 octahedra 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,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The Mo(3)-O(15) bond length is 2.30 Å. The Mo(3)-O(16) bond length is 2.11 Å. The Mo(3)-O(21) bond length is 2.21 Å. The Mo(3)-O(28) bond length is 2.13 Å. The Mo(3)-O(5) bond length is 2.18 Å. The Mo(3)-O(6) bond length is 2.08 Å. In the fourth Mo site, Mo(4) is bonded to one O(17), one O(18), one O(19), one O(20), one O(7), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(3)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,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The Mo(4)-O(17) bond length is 2.13 Å. The Mo(4)-O(18) bond length is 2.10 Å. The Mo(4)-O(19) bond length is 2.21 Å. The Mo(4)-O(20) bond length is 2.16 Å. The Mo(4)-O(7) bond length is 2.14 Å. The Mo(4)-O(8) bond length is 2.20 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(13) bond length is 1.63 Å. The P(1)-O(5) bond length is 1.59 Å. The P(1)-O(9) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(14) bond length is 1.70 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(11), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The P(3)-O(11) bond length is 1.50 Å. The P(3)-O(22) bond length is 1.66 Å. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(12), one O(27), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(27) bond length is 1.67 Å. The P(4)-O(4) bond length is 1.51 Å. The P(4)-O(8) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(26), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. The P(5)-O(13) bond length is 1.63 Å. The P(5)-O(18) bond length is 1.52 Å. The P(5)-O(26) bond length is 1.52 Å. The P(5)-O(28) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. The P(6)-O(14) bond length is 1.64 Å. The P(6)-O(17) bond length is 1.51 Å. The P(6)-O(21) bond length is 1.53 Å. The P(6)-O(25) bond length is 1.55 Å. In the seventh P site, P(7) is bonded to one O(16), one O(20), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. The P(7)-O(16) bond length is 1.52 Å. The P(7)-O(20) bond length is 1.55 Å. The P(7)-O(22) bond length is 1.63 Å. The P(7)-O(24) bond length is 1.52 Å. In the eighth P site, P(8) is bonded to one O(15), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-56°. The P(8)-O(15) bond length is 1.56 Å. The P(8)-O(19) bond length is 1.53 Å. The P(8)-O(23) bond length is 1.51 Å. The P(8)-O(27) bond length is 1.62 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Ba(2), one Mo(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mg(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one P(2), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(3), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(4), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(3), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(2), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Ba(2), one P(4), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(3), and one P(5) atom.