Ba6Nb3HO14 crystallizes in the orthorhombic Pmn2_1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form distorted BaO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with three equivalent Nb(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-25°. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(10), one O(6), one O(9), two equivalent O(3), and two equivalent O(7) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(10), one O(4), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Ba(3)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Nb site, Nb(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ba(3)O6 octahedra and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the third Nb site, Nb(3) is bonded to one O(8), one O(9), and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with three equivalent Ba(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. H(1) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Nb(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(6), two equivalent Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(2), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(5), one Ba(6), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), two equivalent Ba(6), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one H(1) atom.
Ba6Nb3HO14 crystallizes in the orthorhombic Pmn2_1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. The Ba(1)-O(6) bond length is 2.69 Å. Both Ba(1)-O(1) bond lengths are 2.86 Å. Both Ba(1)-O(3) bond lengths are 3.22 Å. Both Ba(1)-O(5) bond lengths are 3.08 Å. There are two shorter (3.00 Å) and two longer (3.21 Å) Ba(1)-O(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. The Ba(2)-O(5) bond length is 2.59 Å. The Ba(2)-O(8) bond length is 2.70 Å. Both Ba(2)-O(1) bond lengths are 3.07 Å. Both Ba(2)-O(2) bond lengths are 2.92 Å. Both Ba(2)-O(3) bond lengths are 3.13 Å. Both Ba(2)-O(6) bond lengths are 3.08 Å. In the third Ba site, Ba(3) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form distorted BaO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with three equivalent Nb(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-25°. The Ba(3)-O(4) bond length is 2.80 Å. The Ba(3)-O(8) bond length is 2.67 Å. Both Ba(3)-O(1) bond lengths are 2.68 Å. Both Ba(3)-O(7) bond lengths are 2.74 Å. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(5), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Ba(4)-O(5) bond length is 3.15 Å. The Ba(4)-O(9) bond length is 3.15 Å. Both Ba(4)-O(1) bond lengths are 3.13 Å. Both Ba(4)-O(2) bond lengths are 2.68 Å. Both Ba(4)-O(3) bond lengths are 3.18 Å. Both Ba(4)-O(4) bond lengths are 3.16 Å. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(10), one O(6), one O(9), two equivalent O(3), and two equivalent O(7) atoms. The Ba(5)-O(10) bond length is 2.74 Å. The Ba(5)-O(6) bond length is 2.62 Å. The Ba(5)-O(9) bond length is 3.10 Å. Both Ba(5)-O(3) bond lengths are 2.67 Å. Both Ba(5)-O(7) bond lengths are 2.74 Å. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(10), one O(4), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. The Ba(6)-O(10) bond length is 2.47 Å. The Ba(6)-O(4) bond length is 2.82 Å. Both Ba(6)-O(3) bond lengths are 3.09 Å. Both Ba(6)-O(7) bond lengths are 3.01 Å. Both Ba(6)-O(9) bond lengths are 3.13 Å. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Ba(3)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. The Nb(1)-O(4) bond length is 1.94 Å. The Nb(1)-O(5) bond length is 2.25 Å. Both Nb(1)-O(2) bond lengths are 2.15 Å. Both Nb(1)-O(3) bond lengths are 1.92 Å. In the second Nb site, Nb(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with two equivalent Ba(3)O6 octahedra and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. The Nb(2)-O(5) bond length is 2.08 Å. The Nb(2)-O(6) bond length is 1.92 Å. Both Nb(2)-O(1) bond lengths are 1.91 Å. Both Nb(2)-O(2) bond lengths are 2.26 Å. In the third Nb site, Nb(3) is bonded to one O(8), one O(9), and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with three equivalent Ba(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. The Nb(3)-O(8) bond length is 1.87 Å. The Nb(3)-O(9) bond length is 1.89 Å. Both Nb(3)-O(7) bond lengths are 1.87 Å. H(1) is bonded in a single-bond geometry to one O(10) atom. The H(1)-O(10) bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Nb(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), one Ba(6), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(6), two equivalent Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(4), two equivalent Ba(1), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(2), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(5), one Ba(6), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(5), two equivalent Ba(6), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one H(1) atom.