Ba3Mo2(P2O9)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(3), one O(4), one O(8), two equivalent O(18), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(12), one O(5), one O(7), one O(9), two equivalent O(16), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(18), one O(6), two equivalent O(12), and two equivalent O(13) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(14), one O(15), one O(17), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(15), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(16), and one O(18) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mo(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Mo(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3) and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Mo(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(3), one Mo(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(4) atom.
Ba3Mo2(P2O9)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(3), one O(4), one O(8), two equivalent O(18), and two equivalent O(7) atoms. The Ba(1)-O(1) bond length is 3.25 Å. The Ba(1)-O(10) bond length is 3.21 Å. The Ba(1)-O(11) bond length is 2.83 Å. The Ba(1)-O(13) bond length is 3.07 Å. The Ba(1)-O(3) bond length is 2.92 Å. The Ba(1)-O(4) bond length is 3.25 Å. The Ba(1)-O(8) bond length is 2.95 Å. There is one shorter (2.93 Å) and one longer (2.94 Å) Ba(1)-O(18) bond length. There is one shorter (2.76 Å) and one longer (3.27 Å) Ba(1)-O(7) bond length. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(12), one O(5), one O(7), one O(9), two equivalent O(16), two equivalent O(2), and two equivalent O(3) atoms. The Ba(2)-O(1) bond length is 3.02 Å. The Ba(2)-O(12) bond length is 2.74 Å. The Ba(2)-O(5) bond length is 3.12 Å. The Ba(2)-O(7) bond length is 2.95 Å. The Ba(2)-O(9) bond length is 3.17 Å. There is one shorter (2.96 Å) and one longer (3.06 Å) Ba(2)-O(16) bond length. There is one shorter (2.87 Å) and one longer (3.41 Å) Ba(2)-O(2) bond length. There is one shorter (2.80 Å) and one longer (3.09 Å) Ba(2)-O(3) bond length. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(15), one O(16), one O(17), one O(18), one O(6), two equivalent O(12), and two equivalent O(13) atoms. The Ba(3)-O(15) bond length is 3.04 Å. The Ba(3)-O(16) bond length is 2.91 Å. The Ba(3)-O(17) bond length is 2.78 Å. The Ba(3)-O(18) bond length is 2.79 Å. The Ba(3)-O(6) bond length is 2.89 Å. There is one shorter (2.89 Å) and one longer (3.02 Å) Ba(3)-O(12) bond length. There is one shorter (2.93 Å) and one longer (2.99 Å) Ba(3)-O(13) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(14), one O(15), one O(17), one O(6), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Mo(1)-O(11) bond length is 2.07 Å. The Mo(1)-O(14) bond length is 2.00 Å. The Mo(1)-O(15) bond length is 2.06 Å. The Mo(1)-O(17) bond length is 2.06 Å. The Mo(1)-O(6) bond length is 1.74 Å. The Mo(1)-O(8) bond length is 2.15 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Mo(2)-O(1) bond length is 2.06 Å. The Mo(2)-O(10) bond length is 2.05 Å. The Mo(2)-O(2) bond length is 1.74 Å. The Mo(2)-O(4) bond length is 2.11 Å. The Mo(2)-O(5) bond length is 2.05 Å. The Mo(2)-O(9) bond length is 2.04 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. The P(1)-O(13) bond length is 1.53 Å. The P(1)-O(14) bond length is 1.54 Å. The P(1)-O(17) bond length is 1.58 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(15), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-48°. The P(3)-O(11) bond length is 1.58 Å. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(15) bond length is 1.56 Å. The P(3)-O(7) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(16), and one O(18) atom to form PO4 tetrahedra that share corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. The P(4)-O(1) bond length is 1.58 Å. The P(4)-O(10) bond length is 1.56 Å. The P(4)-O(16) bond length is 1.54 Å. The P(4)-O(18) bond length is 1.54 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mo(2), and one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Mo(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3) and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ba(3), one Mo(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(3), one Mo(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(4) atom.