Ba2MgMo2CuF14 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(11), one F(18), one F(2), one F(24), one F(27), one F(3), one F(5), one F(9), and two equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(13), one F(15), one F(16), one F(19), one F(21), one F(23), one F(7), one F(8), and two equivalent F(28) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(1), one F(14), one F(16), one F(2), one F(20), one F(23), one F(25), one F(3), and two equivalent F(10) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one F(17), one F(21), one F(22), one F(26), one F(27), one F(6), one F(7), one F(9), and two equivalent F(12) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one F(11), one F(18), one F(22), one F(26), one F(5), and one F(6) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one F(1), one F(13), one F(14), one F(15), one F(25), and one F(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one F(11), one F(12), one F(19), one F(26), one F(7), and one F(9) atom to form MoF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the second Mo site, Mo(2) is bonded to one F(14), one F(16), one F(17), one F(21), one F(28), and one F(8) atom to form MoF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the third Mo site, Mo(3) is bonded to one F(1), one F(10), one F(13), one F(2), one F(23), and one F(24) atom to form MoF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the fourth Mo site, Mo(4) is bonded to one F(18), one F(20), one F(22), one F(27), one F(3), and one F(4) atom to form MoF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(15), one F(17), one F(19), one F(21), one F(6), and one F(7) atom to form distorted CuF6 octahedra that share corners with two equivalent Mo(1)F6 octahedra and corners with two equivalent Mo(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. In the second Cu site, Cu(2) is bonded to one F(2), one F(20), one F(24), one F(25), one F(3), and one F(5) atom to form distorted CuF6 octahedra that share corners with two equivalent Mo(3)F6 octahedra and corners with two equivalent Mo(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are twenty-eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(3), one Mg(2), and one Mo(3) atom. In the second F site, F(2) is bonded to one Ba(1), one Ba(3), one Mo(3), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the third F site, F(3) is bonded to one Ba(1), one Ba(3), one Mo(4), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Mo(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mg(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ba(4), one Mg(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded to one Ba(2), one Ba(4), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mg(2), and one Mo(2) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), and one Mo(1) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to two equivalent Ba(3) and one Mo(3) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(1), one Mg(1), and one Mo(1) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to two equivalent Ba(4) and one Mo(1) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ba(2), one Mg(2), and one Mo(3) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(3), one Mg(2), and one Mo(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mg(2), and one Cu(1) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Mo(2) atom. In the seventeenth F site, F(17) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Mo(2), and one Cu(1) atom. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mg(1), and one Mo(4) atom. In the nineteenth F site, F(19) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Mo(1), and one Cu(1) atom. In the twentieth F site, F(20) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Mo(4), and one Cu(2) atom. In the twenty-first F site, F(21) is bonded to one Ba(2), one Ba(4), one Mo(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the twenty-second F site, F(22) is bonded in a 3-coordinate geometry to one Ba(4), one Mg(1), and one Mo(4) atom. In the twenty-third F site, F(23) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Mo(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mo(3), and one Cu(2) atom. In the twenty-fifth F site, F(25) is bonded in a distorted trigonal planar geometry to one Ba(3), one Mg(2), and one Cu(2) atom. In the twenty-sixth F site, F(26) is bonded in a distorted trigonal planar geometry to one Ba(4), one Mg(1), and one Mo(1) atom. In the twenty-seventh F site, F(27) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), and one Mo(4) atom. In the twenty-eighth F site, F(28) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Mo(2) atom.
Ba2MgMo2CuF14 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(11), one F(18), one F(2), one F(24), one F(27), one F(3), one F(5), one F(9), and two equivalent F(4) atoms. The Ba(1)-F(11) bond length is 2.90 Å. The Ba(1)-F(18) bond length is 2.80 Å. The Ba(1)-F(2) bond length is 2.78 Å. The Ba(1)-F(24) bond length is 2.90 Å. The Ba(1)-F(27) bond length is 2.83 Å. The Ba(1)-F(3) bond length is 2.87 Å. The Ba(1)-F(5) bond length is 2.70 Å. The Ba(1)-F(9) bond length is 2.72 Å. There is one shorter (2.68 Å) and one longer (2.99 Å) Ba(1)-F(4) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(13), one F(15), one F(16), one F(19), one F(21), one F(23), one F(7), one F(8), and two equivalent F(28) atoms. The Ba(2)-F(13) bond length is 2.90 Å. The Ba(2)-F(15) bond length is 2.70 Å. The Ba(2)-F(16) bond length is 2.84 Å. The Ba(2)-F(19) bond length is 2.91 Å. The Ba(2)-F(21) bond length is 2.88 Å. The Ba(2)-F(23) bond length is 2.72 Å. The Ba(2)-F(7) bond length is 2.78 Å. The Ba(2)-F(8) bond length is 2.80 Å. There is one shorter (2.68 Å) and one longer (3.00 Å) Ba(2)-F(28) bond length. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one F(1), one F(14), one F(16), one F(2), one F(20), one F(23), one F(25), one F(3), and two equivalent F(10) atoms. The Ba(3)-F(1) bond length is 2.80 Å. The Ba(3)-F(14) bond length is 2.90 Å. The Ba(3)-F(16) bond length is 2.72 Å. The Ba(3)-F(2) bond length is 2.87 Å. The Ba(3)-F(20) bond length is 2.90 Å. The Ba(3)-F(23) bond length is 2.84 Å. The Ba(3)-F(25) bond length is 2.69 Å. The Ba(3)-F(3) bond length is 2.78 Å. There is one shorter (2.68 Å) and one longer (2.99 Å) Ba(3)-F(10) bond length. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one F(17), one F(21), one F(22), one F(26), one F(27), one F(6), one F(7), one F(9), and two equivalent F(12) atoms. The Ba(4)-F(17) bond length is 2.91 Å. The Ba(4)-F(21) bond length is 2.78 Å. The Ba(4)-F(22) bond length is 2.90 Å. The Ba(4)-F(26) bond length is 2.80 Å. The Ba(4)-F(27) bond length is 2.71 Å. The Ba(4)-F(6) bond length is 2.70 Å. The Ba(4)-F(7) bond length is 2.88 Å. The Ba(4)-F(9) bond length is 2.85 Å. There is one shorter (2.68 Å) and one longer (2.98 Å) Ba(4)-F(12) bond length. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one F(11), one F(18), one F(22), one F(26), one F(5), and one F(6) atom. The Mg(1)-F(11) bond length is 2.04 Å. The Mg(1)-F(18) bond length is 2.09 Å. The Mg(1)-F(22) bond length is 2.05 Å. The Mg(1)-F(26) bond length is 2.10 Å. The Mg(1)-F(5) bond length is 2.22 Å. The Mg(1)-F(6) bond length is 2.23 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one F(1), one F(13), one F(14), one F(15), one F(25), and one F(8) atom. The Mg(2)-F(1) bond length is 2.09 Å. The Mg(2)-F(13) bond length is 2.04 Å. The Mg(2)-F(14) bond length is 2.04 Å. The Mg(2)-F(15) bond length is 2.22 Å. The Mg(2)-F(25) bond length is 2.23 Å. The Mg(2)-F(8) bond length is 2.10 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one F(11), one F(12), one F(19), one F(26), one F(7), and one F(9) atom to form MoF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. The Mo(1)-F(11) bond length is 2.13 Å. The Mo(1)-F(12) bond length is 2.08 Å. The Mo(1)-F(19) bond length is 2.13 Å. The Mo(1)-F(26) bond length is 2.11 Å. The Mo(1)-F(7) bond length is 2.10 Å. The Mo(1)-F(9) bond length is 2.09 Å. In the second Mo site, Mo(2) is bonded to one F(14), one F(16), one F(17), one F(21), one F(28), and one F(8) atom to form MoF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. The Mo(2)-F(14) bond length is 2.13 Å. The Mo(2)-F(16) bond length is 2.09 Å. The Mo(2)-F(17) bond length is 2.13 Å. The Mo(2)-F(21) bond length is 2.10 Å. The Mo(2)-F(28) bond length is 2.08 Å. The Mo(2)-F(8) bond length is 2.11 Å. In the third Mo site, Mo(3) is bonded to one F(1), one F(10), one F(13), one F(2), one F(23), and one F(24) atom to form MoF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. The Mo(3)-F(1) bond length is 2.11 Å. The Mo(3)-F(10) bond length is 2.08 Å. The Mo(3)-F(13) bond length is 2.13 Å. The Mo(3)-F(2) bond length is 2.10 Å. The Mo(3)-F(23) bond length is 2.10 Å. The Mo(3)-F(24) bond length is 2.13 Å. In the fourth Mo site, Mo(4) is bonded to one F(18), one F(20), one F(22), one F(27), one F(3), and one F(4) atom to form MoF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. The Mo(4)-F(18) bond length is 2.11 Å. The Mo(4)-F(20) bond length is 2.13 Å. The Mo(4)-F(22) bond length is 2.13 Å. The Mo(4)-F(27) bond length is 2.10 Å. The Mo(4)-F(3) bond length is 2.10 Å. The Mo(4)-F(4) bond length is 2.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(15), one F(17), one F(19), one F(21), one F(6), and one F(7) atom to form distorted CuF6 octahedra that share corners with two equivalent Mo(1)F6 octahedra and corners with two equivalent Mo(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. The Cu(1)-F(15) bond length is 1.93 Å. The Cu(1)-F(17) bond length is 1.96 Å. The Cu(1)-F(19) bond length is 1.96 Å. The Cu(1)-F(21) bond length is 2.48 Å. The Cu(1)-F(6) bond length is 1.93 Å. The Cu(1)-F(7) bond length is 2.48 Å. In the second Cu site, Cu(2) is bonded to one F(2), one F(20), one F(24), one F(25), one F(3), and one F(5) atom to form distorted CuF6 octahedra that share corners with two equivalent Mo(3)F6 octahedra and corners with two equivalent Mo(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. The Cu(2)-F(2) bond length is 2.49 Å. The Cu(2)-F(20) bond length is 1.96 Å. The Cu(2)-F(24) bond length is 1.96 Å. The Cu(2)-F(25) bond length is 1.93 Å. The Cu(2)-F(3) bond length is 2.49 Å. The Cu(2)-F(5) bond length is 1.93 Å. There are twenty-eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(3), one Mg(2), and one Mo(3) atom. In the second F site, F(2) is bonded to one Ba(1), one Ba(3), one Mo(3), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the third F site, F(3) is bonded to one Ba(1), one Ba(3), one Mo(4), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Mo(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mg(1), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ba(4), one Mg(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded to one Ba(2), one Ba(4), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mg(2), and one Mo(2) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), and one Mo(1) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to two equivalent Ba(3) and one Mo(3) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(1), one Mg(1), and one Mo(1) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to two equivalent Ba(4) and one Mo(1) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ba(2), one Mg(2), and one Mo(3) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(3), one Mg(2), and one Mo(2) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Ba(2), one Mg(2), and one Cu(1) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Mo(2) atom. In the seventeenth F site, F(17) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Mo(2), and one Cu(1) atom. In the eighteenth F site, F(18) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mg(1), and one Mo(4) atom. In the nineteenth F site, F(19) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Mo(1), and one Cu(1) atom. In the twentieth F site, F(20) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Mo(4), and one Cu(2) atom. In the twenty-first F site, F(21) is bonded to one Ba(2), one Ba(4), one Mo(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FBa2CuMo tetrahedra. In the twenty-second F site, F(22) is bonded in a 3-coordinate geometry to one Ba(4), one Mg(1), and one Mo(4) atom. In the twenty-third F site, F(23) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Mo(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Mo(3), and one Cu(2) atom. In the twenty-fifth F site, F(25) is bonded in a distorted trigonal planar geometry to one Ba(3), one Mg(2), and one Cu(2) atom. In the twenty-sixth F site, F(26) is bonded in a distorted trigonal planar geometry to one Ba(4), one Mg(1), and one Mo(1) atom. In the twenty-seventh F site, F(27) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), and one Mo(4) atom. In the twenty-eighth F site, F(28) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Mo(2) atom.