CsMo2P3O13 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(15), one O(16), one O(2), one O(21), one O(22), one O(5), one O(6), and one O(9) atom. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one O(10), one O(17), one O(18), one O(26), one O(3), one O(4), and one O(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(13), one O(15), one O(17), one O(23), one O(3), and one O(7) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(14), one O(16), one O(18), one O(24), one O(4), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Mo site, Mo(3) is bonded to one O(1), one O(20), one O(22), one O(25), one O(6), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Mo site, Mo(4) is bonded to one O(10), one O(19), one O(2), one O(21), one O(26), and one O(5) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(19), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and corners with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-40°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and corners with two equivalent Mo(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. In the third P site, P(3) is bonded to one O(12), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fourth P site, P(4) is bonded to one O(11), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-42°. In the fifth P site, P(5) is bonded to one O(11), one O(16), one O(22), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-44°. In the sixth P site, P(6) is bonded to one O(12), one O(15), one O(21), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)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 14-44°. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(4), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), one Mo(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cs(2), one Mo(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Cs(1), one Mo(4), and one P(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Cs(1), one Mo(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Mo(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Cs(1), one Mo(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Mo(4), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Cs(1), one Mo(1), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Cs(1), one Mo(2), and one P(5) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Cs(2) and one Mo(1) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Cs(2) and one Mo(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mo(4) and one P(1) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(3), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Mo(1) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted linear geometry to one Mo(2) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one Mo(3) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Cs(2) and one Mo(4) atom.
CsMo2P3O13 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(15), one O(16), one O(2), one O(21), one O(22), one O(5), one O(6), and one O(9) atom. The Cs(1)-O(1) bond length is 3.58 Å. The Cs(1)-O(10) bond length is 3.30 Å. The Cs(1)-O(15) bond length is 3.02 Å. The Cs(1)-O(16) bond length is 3.03 Å. The Cs(1)-O(2) bond length is 3.61 Å. The Cs(1)-O(21) bond length is 3.13 Å. The Cs(1)-O(22) bond length is 3.12 Å. The Cs(1)-O(5) bond length is 3.29 Å. The Cs(1)-O(6) bond length is 3.27 Å. The Cs(1)-O(9) bond length is 3.25 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one O(10), one O(17), one O(18), one O(26), one O(3), one O(4), and one O(8) atom. The Cs(2)-O(10) bond length is 3.62 Å. The Cs(2)-O(17) bond length is 3.24 Å. The Cs(2)-O(18) bond length is 3.33 Å. The Cs(2)-O(26) bond length is 3.48 Å. The Cs(2)-O(3) bond length is 3.42 Å. The Cs(2)-O(4) bond length is 3.35 Å. The Cs(2)-O(8) bond length is 3.62 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(13), one O(15), one O(17), one O(23), one O(3), and one O(7) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mo(1)-O(13) bond length is 2.02 Å. The Mo(1)-O(15) bond length is 2.19 Å. The Mo(1)-O(17) bond length is 1.70 Å. The Mo(1)-O(23) bond length is 2.08 Å. The Mo(1)-O(3) bond length is 2.09 Å. The Mo(1)-O(7) bond length is 2.05 Å. In the second Mo site, Mo(2) is bonded to one O(14), one O(16), one O(18), one O(24), one O(4), and one O(8) atom to form MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Mo(2)-O(14) bond length is 2.02 Å. The Mo(2)-O(16) bond length is 2.18 Å. The Mo(2)-O(18) bond length is 1.70 Å. The Mo(2)-O(24) bond length is 2.09 Å. The Mo(2)-O(4) bond length is 2.09 Å. The Mo(2)-O(8) bond length is 2.05 Å. In the third Mo site, Mo(3) is bonded to one O(1), one O(20), one O(22), one O(25), one O(6), and one O(9) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Mo(3)-O(1) bond length is 2.05 Å. The Mo(3)-O(20) bond length is 2.07 Å. The Mo(3)-O(22) bond length is 2.11 Å. The Mo(3)-O(25) bond length is 1.69 Å. The Mo(3)-O(6) bond length is 2.23 Å. The Mo(3)-O(9) bond length is 2.05 Å. In the fourth Mo site, Mo(4) is bonded to one O(10), one O(19), one O(2), one O(21), one O(26), and one O(5) atom to form distorted MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Mo(4)-O(10) bond length is 2.06 Å. The Mo(4)-O(19) bond length is 2.05 Å. The Mo(4)-O(2) bond length is 2.05 Å. The Mo(4)-O(21) bond length is 2.11 Å. The Mo(4)-O(26) bond length is 1.70 Å. The Mo(4)-O(5) bond length is 2.21 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(19), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(4)O6 octahedra, and corners with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-40°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(19) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and corners with two equivalent Mo(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-42°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(14) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(20) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(12), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(3)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-42°. The P(3)-O(12) bond length is 1.62 Å. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(6) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(11), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(4)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-42°. The P(4)-O(11) bond length is 1.61 Å. The P(4)-O(4) bond length is 1.54 Å. The P(4)-O(5) bond length is 1.52 Å. The P(4)-O(8) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(11), one O(16), one O(22), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-44°. The P(5)-O(11) bond length is 1.62 Å. The P(5)-O(16) bond length is 1.54 Å. The P(5)-O(22) bond length is 1.53 Å. The P(5)-O(23) bond length is 1.51 Å. In the sixth P site, P(6) is bonded to one O(12), one O(15), one O(21), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)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 14-44°. The P(6)-O(12) bond length is 1.62 Å. The P(6)-O(15) bond length is 1.53 Å. The P(6)-O(21) bond length is 1.53 Å. The P(6)-O(24) bond length is 1.51 Å. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(4), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), one Mo(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cs(2), one Mo(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Cs(1), one Mo(4), and one P(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Cs(1), one Mo(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Mo(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Cs(1), one Mo(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Mo(4), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Cs(1), one Mo(1), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Cs(1), one Mo(2), and one P(5) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Cs(2) and one Mo(1) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Cs(2) and one Mo(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mo(4) and one P(1) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(3), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Mo(1) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted linear geometry to one Mo(2) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one Mo(3) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Cs(2) and one Mo(4) atom.