Ba3MgV2O8 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one O(1), one O(4), and two equivalent O(3) atoms. In the second V site, V(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(6), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(2), one Ba(3), one Mg(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(3), one Mg(1), and one V(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mg(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one V(2) atom.
Ba3MgV2O8 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The Ba(1)-O(2) bond length is 2.58 Å. The Ba(1)-O(6) bond length is 2.69 Å. Both Ba(1)-O(3) bond lengths are 2.96 Å. Both Ba(1)-O(4) bond lengths are 3.07 Å. Both Ba(1)-O(5) bond lengths are 3.25 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Ba(2)-O(1) bond length is 2.89 Å. The Ba(2)-O(4) bond length is 2.74 Å. Both Ba(2)-O(3) bond lengths are 2.67 Å. Both Ba(2)-O(5) bond lengths are 2.79 Å. Both Ba(2)-O(6) bond lengths are 3.30 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The Ba(3)-O(1) bond length is 3.09 Å. The Ba(3)-O(4) bond length is 2.64 Å. The Ba(3)-O(6) bond length is 3.42 Å. Both Ba(3)-O(2) bond lengths are 3.18 Å. Both Ba(3)-O(3) bond lengths are 2.79 Å. Both Ba(3)-O(5) bond lengths are 2.75 Å. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(5) atoms. The Mg(1)-O(1) bond length is 1.91 Å. The Mg(1)-O(2) bond length is 2.07 Å. Both Mg(1)-O(5) bond lengths are 2.10 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one O(1), one O(4), and two equivalent O(3) atoms. The V(1)-O(1) bond length is 1.89 Å. The V(1)-O(4) bond length is 1.82 Å. Both V(1)-O(3) bond lengths are 1.82 Å. In the second V site, V(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(6), and two equivalent O(5) atoms. The V(2)-O(2) bond length is 1.90 Å. The V(2)-O(6) bond length is 1.76 Å. Both V(2)-O(5) bond lengths are 1.86 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(2), one Ba(3), one Mg(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(3), one Mg(1), and one V(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mg(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one V(2) atom.