Li3Ba2Y3(MoO4)8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(25), one O(26), one O(29), and one O(30) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(27), one O(28), one O(3), one O(31), and one O(4) atom. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(15), one O(17), one O(19), one O(21), one O(23), and one O(7) atom. 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(2), one O(25), one O(26), one O(29), one O(30), one O(5), one O(6), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(12), one O(27), one O(28), one O(3), one O(31), one O(32), one O(4), one O(7), and one O(8) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(16), one O(18), one O(20), one O(22), one O(24), and one O(8) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(13), one O(15), one O(17), one O(19), one O(21), one O(23), one O(5), and one O(9) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(16), one O(18), one O(20), one O(22), one O(24), and one O(6) atom. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(13), one O(29), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(10), one O(14), one O(2), and one O(30) atom. In the third Mo site, Mo(3) is bonded in a tetrahedral geometry to one O(11), one O(15), one O(3), and one O(31) atom. In the fourth Mo site, Mo(4) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(32), and one O(4) atom. In the fifth Mo site, Mo(5) is bonded in a tetrahedral geometry to one O(17), one O(21), one O(25), and one O(5) atom. In the sixth Mo site, Mo(6) is bonded in a tetrahedral geometry to one O(18), one O(22), one O(26), and one O(6) atom. In the seventh Mo site, Mo(7) is bonded in a tetrahedral geometry to one O(19), one O(23), one O(27), and one O(7) atom. In the eighth Mo site, Mo(8) is bonded in a tetrahedral geometry to one O(20), one O(24), one O(28), and one O(8) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one Mo(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Y(2), and one Mo(5) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Y(3), and one Mo(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Ba(2), and one Mo(7) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Y(1), and one Mo(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ba(1), one Y(2), and one Mo(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Y(3), and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Ba(2), and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Y(1), and one Mo(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Y(2), and one Mo(3) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Y(1), one Y(3), and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(6) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Li(3), one Y(2), and one Mo(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(1), one Ba(1), and one Mo(5) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), and one Mo(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Ba(2), and one Mo(7) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one Li(2), one Ba(2), and one Mo(8) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Mo(1) atom. In the thirtieth O site, O(30) is bonded in a distorted single-bond geometry to one Li(1), one Ba(1), and one Mo(2) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one Mo(3) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one Ba(2) and one Mo(4) atom.
Li3Ba2Y3(MoO4)8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(25), one O(26), one O(29), and one O(30) atom. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-O(2) bond length is 2.23 Å. The Li(1)-O(25) bond length is 1.99 Å. The Li(1)-O(26) bond length is 2.14 Å. The Li(1)-O(29) bond length is 2.26 Å. The Li(1)-O(30) bond length is 2.59 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(27), one O(28), one O(3), one O(31), and one O(4) atom. The Li(2)-O(27) bond length is 1.98 Å. The Li(2)-O(28) bond length is 2.17 Å. The Li(2)-O(3) bond length is 2.10 Å. The Li(2)-O(31) bond length is 2.21 Å. The Li(2)-O(4) bond length is 2.23 Å. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(15), one O(17), one O(19), one O(21), one O(23), and one O(7) atom. The Li(3)-O(11) bond length is 2.37 Å. The Li(3)-O(13) bond length is 2.57 Å. The Li(3)-O(15) bond length is 2.42 Å. The Li(3)-O(17) bond length is 2.55 Å. The Li(3)-O(19) bond length is 2.56 Å. The Li(3)-O(21) bond length is 2.52 Å. The Li(3)-O(23) bond length is 2.64 Å. The Li(3)-O(7) bond length is 2.38 Å. 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(2), one O(25), one O(26), one O(29), one O(30), one O(5), one O(6), and one O(9) atom. The Ba(1)-O(1) bond length is 2.69 Å. The Ba(1)-O(10) bond length is 3.24 Å. The Ba(1)-O(2) bond length is 2.77 Å. The Ba(1)-O(25) bond length is 2.78 Å. The Ba(1)-O(26) bond length is 3.08 Å. The Ba(1)-O(29) bond length is 2.62 Å. The Ba(1)-O(30) bond length is 2.88 Å. The Ba(1)-O(5) bond length is 2.87 Å. The Ba(1)-O(6) bond length is 3.38 Å. The Ba(1)-O(9) bond length is 2.83 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(12), one O(27), one O(28), one O(3), one O(31), one O(32), one O(4), one O(7), and one O(8) atom. The Ba(2)-O(11) bond length is 2.77 Å. The Ba(2)-O(12) bond length is 3.28 Å. The Ba(2)-O(27) bond length is 2.75 Å. The Ba(2)-O(28) bond length is 3.12 Å. The Ba(2)-O(3) bond length is 2.68 Å. The Ba(2)-O(31) bond length is 2.64 Å. The Ba(2)-O(32) bond length is 2.92 Å. The Ba(2)-O(4) bond length is 2.79 Å. The Ba(2)-O(7) bond length is 2.85 Å. The Ba(2)-O(8) bond length is 3.45 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(16), one O(18), one O(20), one O(22), one O(24), and one O(8) atom. The Y(1)-O(12) bond length is 2.29 Å. The Y(1)-O(14) bond length is 2.42 Å. The Y(1)-O(16) bond length is 2.37 Å. The Y(1)-O(18) bond length is 2.48 Å. The Y(1)-O(20) bond length is 2.51 Å. The Y(1)-O(22) bond length is 2.40 Å. The Y(1)-O(24) bond length is 2.53 Å. The Y(1)-O(8) bond length is 2.37 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(13), one O(15), one O(17), one O(19), one O(21), one O(23), one O(5), and one O(9) atom. The Y(2)-O(13) bond length is 2.40 Å. The Y(2)-O(15) bond length is 2.37 Å. The Y(2)-O(17) bond length is 2.49 Å. The Y(2)-O(19) bond length is 2.37 Å. The Y(2)-O(21) bond length is 2.51 Å. The Y(2)-O(23) bond length is 2.31 Å. The Y(2)-O(5) bond length is 2.42 Å. The Y(2)-O(9) bond length is 2.42 Å. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(16), one O(18), one O(20), one O(22), one O(24), and one O(6) atom. The Y(3)-O(10) bond length is 2.31 Å. The Y(3)-O(14) bond length is 2.38 Å. The Y(3)-O(16) bond length is 2.40 Å. The Y(3)-O(18) bond length is 2.51 Å. The Y(3)-O(20) bond length is 2.46 Å. The Y(3)-O(22) bond length is 2.54 Å. The Y(3)-O(24) bond length is 2.38 Å. The Y(3)-O(6) bond length is 2.38 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(13), one O(29), and one O(9) atom. The Mo(1)-O(1) bond length is 1.82 Å. The Mo(1)-O(13) bond length is 1.80 Å. The Mo(1)-O(29) bond length is 1.78 Å. The Mo(1)-O(9) bond length is 1.82 Å. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(10), one O(14), one O(2), and one O(30) atom. The Mo(2)-O(10) bond length is 1.83 Å. The Mo(2)-O(14) bond length is 1.87 Å. The Mo(2)-O(2) bond length is 1.77 Å. The Mo(2)-O(30) bond length is 1.77 Å. In the third Mo site, Mo(3) is bonded in a tetrahedral geometry to one O(11), one O(15), one O(3), and one O(31) atom. The Mo(3)-O(11) bond length is 1.79 Å. The Mo(3)-O(15) bond length is 1.82 Å. The Mo(3)-O(3) bond length is 1.83 Å. The Mo(3)-O(31) bond length is 1.79 Å. In the fourth Mo site, Mo(4) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(32), and one O(4) atom. The Mo(4)-O(12) bond length is 1.83 Å. The Mo(4)-O(16) bond length is 1.87 Å. The Mo(4)-O(32) bond length is 1.77 Å. The Mo(4)-O(4) bond length is 1.77 Å. In the fifth Mo site, Mo(5) is bonded in a tetrahedral geometry to one O(17), one O(21), one O(25), and one O(5) atom. The Mo(5)-O(17) bond length is 1.80 Å. The Mo(5)-O(21) bond length is 1.81 Å. The Mo(5)-O(25) bond length is 1.81 Å. The Mo(5)-O(5) bond length is 1.83 Å. In the sixth Mo site, Mo(6) is bonded in a tetrahedral geometry to one O(18), one O(22), one O(26), and one O(6) atom. The Mo(6)-O(18) bond length is 1.85 Å. The Mo(6)-O(22) bond length is 1.87 Å. The Mo(6)-O(26) bond length is 1.76 Å. The Mo(6)-O(6) bond length is 1.80 Å. In the seventh Mo site, Mo(7) is bonded in a tetrahedral geometry to one O(19), one O(23), one O(27), and one O(7) atom. The Mo(7)-O(19) bond length is 1.82 Å. The Mo(7)-O(23) bond length is 1.83 Å. The Mo(7)-O(27) bond length is 1.81 Å. The Mo(7)-O(7) bond length is 1.79 Å. In the eighth Mo site, Mo(8) is bonded in a tetrahedral geometry to one O(20), one O(24), one O(28), and one O(8) atom. The Mo(8)-O(20) bond length is 1.85 Å. The Mo(8)-O(24) bond length is 1.87 Å. The Mo(8)-O(28) bond length is 1.76 Å. The Mo(8)-O(8) bond length is 1.79 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one Mo(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one Mo(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Y(2), and one Mo(5) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Y(3), and one Mo(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Ba(2), and one Mo(7) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Y(1), and one Mo(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ba(1), one Y(2), and one Mo(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Y(3), and one Mo(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Ba(2), and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Y(1), and one Mo(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Y(2), and one Mo(3) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Y(1), one Y(3), and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(8) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Y(2), and one Mo(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(6) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Li(3), one Y(2), and one Mo(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Y(1), one Y(3), and one Mo(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(1), one Ba(1), and one Mo(5) atom. In the twenty-sixth O site, O(26) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), and one Mo(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Ba(2), and one Mo(7) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one Li(2), one Ba(2), and one Mo(8) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), and one Mo(1) atom. In the thirtieth O site, O(30) is bonded in a distorted single-bond geometry to one Li(1), one Ba(1), and one Mo(2) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Li(2), one Ba(2), and one Mo(3) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one Ba(2) and one Mo(4) atom.