Zr6Nb2O17 is Baddeleyite-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Zr site, Zr(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O7 pentagonal bipyramids and edges with two equivalent Nb(1)O7 pentagonal bipyramids. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(6), one O(7), one O(8), and one O(9) atom. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(15), two equivalent O(16), and two equivalent O(17) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent Zr(3)O7 pentagonal bipyramids and edges with two equivalent Zr(3)O7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(9) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fourth O site, O(4) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Zr(3), one Zr(5), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Zr(3), one Zr(4), and one Nb(1) atom. In the seventh O site, O(7) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the eighth O site, O(8) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Zr(6) atom. In the eleventh O site, O(11) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the twelfth O site, O(12) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fifteenth O site, O(15) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the sixteenth O site, O(16) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6) and two equivalent Zr(7) atoms.
Zr6Nb2O17 is Baddeleyite-derived structured and crystallizes in the monoclinic C2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Zr(1)-O(1) bond lengths are 2.30 Å. Both Zr(1)-O(2) bond lengths are 2.07 Å. Both Zr(1)-O(3) bond lengths are 2.70 Å. Both Zr(1)-O(4) bond lengths are 2.21 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Zr(2)-O(1) bond lengths are 2.13 Å. Both Zr(2)-O(2) bond lengths are 2.22 Å. Both Zr(2)-O(3) bond lengths are 2.19 Å. Both Zr(2)-O(4) bond lengths are 2.68 Å. In the third Zr site, Zr(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O7 pentagonal bipyramids and edges with two equivalent Nb(1)O7 pentagonal bipyramids. The Zr(3)-O(2) bond length is 2.06 Å. The Zr(3)-O(3) bond length is 2.12 Å. The Zr(3)-O(4) bond length is 2.27 Å. The Zr(3)-O(5) bond length is 2.15 Å. The Zr(3)-O(6) bond length is 2.22 Å. The Zr(3)-O(7) bond length is 2.27 Å. The Zr(3)-O(8) bond length is 2.19 Å. In the fourth Zr site, Zr(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(6), one O(7), one O(8), and one O(9) atom. The Zr(4)-O(10) bond length is 2.05 Å. The Zr(4)-O(11) bond length is 2.24 Å. The Zr(4)-O(12) bond length is 2.22 Å. The Zr(4)-O(6) bond length is 2.18 Å. The Zr(4)-O(7) bond length is 2.19 Å. The Zr(4)-O(8) bond length is 2.28 Å. The Zr(4)-O(9) bond length is 2.15 Å. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(7), one O(8), and one O(9) atom. The Zr(5)-O(10) bond length is 2.14 Å. The Zr(5)-O(11) bond length is 2.21 Å. The Zr(5)-O(12) bond length is 2.25 Å. The Zr(5)-O(5) bond length is 2.17 Å. The Zr(5)-O(7) bond length is 2.28 Å. The Zr(5)-O(8) bond length is 2.23 Å. The Zr(5)-O(9) bond length is 2.07 Å. In the sixth Zr site, Zr(6) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(17) atom. The Zr(6)-O(10) bond length is 2.22 Å. The Zr(6)-O(11) bond length is 2.30 Å. The Zr(6)-O(12) bond length is 2.20 Å. The Zr(6)-O(13) bond length is 2.17 Å. The Zr(6)-O(14) bond length is 2.08 Å. The Zr(6)-O(15) bond length is 2.26 Å. The Zr(6)-O(16) bond length is 2.24 Å. The Zr(6)-O(17) bond length is 2.30 Å. In the seventh Zr site, Zr(7) is bonded in a 8-coordinate geometry to one O(13), one O(14), two equivalent O(15), two equivalent O(16), and two equivalent O(17) atoms. The Zr(7)-O(13) bond length is 2.43 Å. The Zr(7)-O(14) bond length is 2.31 Å. There is one shorter (2.16 Å) and one longer (2.26 Å) Zr(7)-O(15) bond length. Both Zr(7)-O(16) bond lengths are 2.25 Å. There is one shorter (2.04 Å) and one longer (2.09 Å) Zr(7)-O(17) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent Zr(3)O7 pentagonal bipyramids and edges with two equivalent Zr(3)O7 pentagonal bipyramids. The Nb(1)-O(1) bond length is 1.98 Å. The Nb(1)-O(3) bond length is 2.22 Å. The Nb(1)-O(4) bond length is 2.06 Å. The Nb(1)-O(5) bond length is 2.06 Å. The Nb(1)-O(6) bond length is 2.00 Å. The Nb(1)-O(7) bond length is 2.16 Å. The Nb(1)-O(8) bond length is 2.21 Å. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(16), and one O(9) atom. The Nb(2)-O(11) bond length is 2.11 Å. The Nb(2)-O(12) bond length is 2.22 Å. The Nb(2)-O(13) bond length is 1.91 Å. The Nb(2)-O(14) bond length is 2.01 Å. The Nb(2)-O(15) bond length is 2.15 Å. The Nb(2)-O(16) bond length is 2.10 Å. The Nb(2)-O(9) bond length is 2.16 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fourth O site, O(4) is bonded to one Zr(1), one Zr(2), one Zr(3), and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OZr3Nb tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Zr(3), one Zr(5), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Zr(3), one Zr(4), and one Nb(1) atom. In the seventh O site, O(7) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the eighth O site, O(8) is bonded to one Zr(3), one Zr(4), one Zr(5), and one Nb(1) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Zr(4), one Zr(5), and one Zr(6) atom. In the eleventh O site, O(11) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the twelfth O site, O(12) is bonded to one Zr(4), one Zr(5), one Zr(6), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6), one Zr(7), and one Nb(2) atom. In the fifteenth O site, O(15) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the sixteenth O site, O(16) is bonded to one Zr(6), two equivalent Zr(7), and one Nb(2) atom to form a mixture of corner and edge-sharing OZr3Nb tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Zr(6) and two equivalent Zr(7) atoms.