Ba5(VO4)3(OH) crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the second O site, O(5) is bonded in a single-bond geometry to three equivalent Ba(3) and one H(1) atom. In the third O site, O(1) 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(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one V(1) atom.
Ba5(VO4)3(OH) crystallizes in the hexagonal P6_3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All Ba(1)-O(1) bond lengths are 2.76 Å. All Ba(1)-O(2) bond lengths are 3.05 Å. All Ba(1)-O(4) bond lengths are 2.77 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. All Ba(2)-O(1) bond lengths are 2.74 Å. All Ba(2)-O(3) bond lengths are 3.13 Å. All Ba(2)-O(4) bond lengths are 2.75 Å. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms. The Ba(3)-O(1) bond length is 2.66 Å. The Ba(3)-O(4) bond length is 2.93 Å. The Ba(3)-O(5) bond length is 2.70 Å. There is one shorter (2.72 Å) and one longer (2.86 Å) Ba(3)-O(2) bond length. There is one shorter (2.73 Å) and one longer (2.83 Å) Ba(3)-O(3) bond length. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The V(1)-O(1) bond length is 1.72 Å. The V(1)-O(2) bond length is 1.71 Å. The V(1)-O(3) bond length is 1.72 Å. The V(1)-O(4) bond length is 1.73 Å. H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the second O site, O(5) is bonded in a single-bond geometry to three equivalent Ba(3) and one H(1) atom. In the third O site, O(1) 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(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one V(1) atom.