Ba3NdV3O12 crystallizes in the monoclinic Cm space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(10), one O(16), two equivalent O(15), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(17), two equivalent O(13), and two equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(12), one O(18), two equivalent O(14), and two equivalent O(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(18), one O(2), two equivalent O(11), two equivalent O(14), two equivalent O(8), and two equivalent O(9) atoms. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(16), one O(3), two equivalent O(12), two equivalent O(15), two equivalent O(7), and two equivalent O(9) atoms. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to one O(11), one O(6), two equivalent O(14), two equivalent O(15), two equivalent O(18), and two equivalent O(9) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(13), and two equivalent O(7) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one O(10), one O(5), two equivalent O(13), two equivalent O(14), two equivalent O(17), and two equivalent O(8) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one O(16), one O(2), and two equivalent O(13) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to one O(17), one O(3), and two equivalent O(14) atoms. In the third V site, V(3) is bonded in a tetrahedral geometry to one O(1), one O(18), and two equivalent O(15) atoms. In the fourth V site, V(4) is bonded in a tetrahedral geometry to one O(10), one O(6), and two equivalent O(7) atoms. In the fifth V site, V(5) is bonded in a tetrahedral geometry to one O(11), one O(4), and two equivalent O(8) atoms. In the sixth V site, V(6) is bonded in a tetrahedral geometry to one O(12), one O(5), and two equivalent O(9) atoms. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(3) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(4) and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(5) and one V(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Nd(1) and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Nd(2) and one V(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(6) and one V(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Nd(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Nd(2), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one V(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one Nd(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(5), and one V(6) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Ba(2), one Nd(1), one Nd(2), and one V(1) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Ba(6), one Nd(2), and one V(2) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), one Ba(6), and one V(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), and one V(1) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Nd(2), and one V(2) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), two equivalent Ba(6), and one V(3) atom.
Ba3NdV3O12 crystallizes in the monoclinic Cm space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(10), one O(16), two equivalent O(15), and two equivalent O(8) atoms. The Ba(1)-O(10) bond length is 2.78 Å. The Ba(1)-O(16) bond length is 2.79 Å. Both Ba(1)-O(15) bond lengths are 2.71 Å. Both Ba(1)-O(8) bond lengths are 2.82 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(17), two equivalent O(13), and two equivalent O(9) atoms. The Ba(2)-O(11) bond length is 2.81 Å. The Ba(2)-O(17) bond length is 2.70 Å. Both Ba(2)-O(13) bond lengths are 2.75 Å. Both Ba(2)-O(9) bond lengths are 2.69 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(12), one O(18), two equivalent O(14), and two equivalent O(7) atoms. The Ba(3)-O(12) bond length is 2.70 Å. The Ba(3)-O(18) bond length is 2.69 Å. Both Ba(3)-O(14) bond lengths are 2.80 Å. Both Ba(3)-O(7) bond lengths are 2.84 Å. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(18), one O(2), two equivalent O(11), two equivalent O(14), two equivalent O(8), and two equivalent O(9) atoms. The Ba(4)-O(18) bond length is 2.79 Å. The Ba(4)-O(2) bond length is 2.54 Å. Both Ba(4)-O(11) bond lengths are 2.95 Å. Both Ba(4)-O(14) bond lengths are 2.71 Å. Both Ba(4)-O(8) bond lengths are 2.93 Å. Both Ba(4)-O(9) bond lengths are 2.97 Å. In the fifth Ba site, Ba(5) is bonded in a 10-coordinate geometry to one O(16), one O(3), two equivalent O(12), two equivalent O(15), two equivalent O(7), and two equivalent O(9) atoms. The Ba(5)-O(16) bond length is 2.88 Å. The Ba(5)-O(3) bond length is 2.58 Å. Both Ba(5)-O(12) bond lengths are 2.97 Å. Both Ba(5)-O(15) bond lengths are 2.66 Å. Both Ba(5)-O(7) bond lengths are 2.88 Å. Both Ba(5)-O(9) bond lengths are 2.99 Å. In the sixth Ba site, Ba(6) is bonded in a 10-coordinate geometry to one O(11), one O(6), two equivalent O(14), two equivalent O(15), two equivalent O(18), and two equivalent O(9) atoms. The Ba(6)-O(11) bond length is 2.93 Å. The Ba(6)-O(6) bond length is 2.73 Å. Both Ba(6)-O(14) bond lengths are 2.98 Å. Both Ba(6)-O(15) bond lengths are 3.00 Å. Both Ba(6)-O(18) bond lengths are 2.92 Å. Both Ba(6)-O(9) bond lengths are 2.86 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(13), and two equivalent O(7) atoms. The Nd(1)-O(4) bond length is 2.59 Å. Both Nd(1)-O(13) bond lengths are 2.40 Å. Both Nd(1)-O(7) bond lengths are 2.39 Å. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one O(10), one O(5), two equivalent O(13), two equivalent O(14), two equivalent O(17), and two equivalent O(8) atoms. The Nd(2)-O(10) bond length is 2.33 Å. The Nd(2)-O(5) bond length is 2.54 Å. Both Nd(2)-O(13) bond lengths are 3.02 Å. Both Nd(2)-O(14) bond lengths are 3.16 Å. Both Nd(2)-O(17) bond lengths are 2.97 Å. Both Nd(2)-O(8) bond lengths are 2.48 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one O(16), one O(2), and two equivalent O(13) atoms. The V(1)-O(16) bond length is 1.72 Å. The V(1)-O(2) bond length is 1.69 Å. Both V(1)-O(13) bond lengths are 1.76 Å. In the second V site, V(2) is bonded in a tetrahedral geometry to one O(17), one O(3), and two equivalent O(14) atoms. The V(2)-O(17) bond length is 1.74 Å. The V(2)-O(3) bond length is 1.72 Å. Both V(2)-O(14) bond lengths are 1.75 Å. In the third V site, V(3) is bonded in a tetrahedral geometry to one O(1), one O(18), and two equivalent O(15) atoms. The V(3)-O(1) bond length is 1.70 Å. The V(3)-O(18) bond length is 1.77 Å. Both V(3)-O(15) bond lengths are 1.74 Å. In the fourth V site, V(4) is bonded in a tetrahedral geometry to one O(10), one O(6), and two equivalent O(7) atoms. The V(4)-O(10) bond length is 1.74 Å. The V(4)-O(6) bond length is 1.72 Å. Both V(4)-O(7) bond lengths are 1.76 Å. In the fifth V site, V(5) is bonded in a tetrahedral geometry to one O(11), one O(4), and two equivalent O(8) atoms. The V(5)-O(11) bond length is 1.73 Å. The V(5)-O(4) bond length is 1.77 Å. Both V(5)-O(8) bond lengths are 1.76 Å. In the sixth V site, V(6) is bonded in a tetrahedral geometry to one O(12), one O(5), and two equivalent O(9) atoms. The V(6)-O(12) bond length is 1.74 Å. The V(6)-O(5) bond length is 1.79 Å. Both V(6)-O(9) bond lengths are 1.74 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one V(3) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(4) and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(5) and one V(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Nd(1) and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Nd(2) and one V(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(6) and one V(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Nd(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Nd(2), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one V(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one Nd(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), two equivalent Ba(4), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(5), and one V(6) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Ba(2), one Nd(1), one Nd(2), and one V(1) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), one Ba(6), one Nd(2), and one V(2) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), one Ba(6), and one V(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), and one V(1) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Nd(2), and one V(2) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), two equivalent Ba(6), and one V(3) atom.