KTiNbO5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(2) atoms. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), and three equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Nb(1) atom. In the third O site, O(3) is bonded to three equivalent Ti(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OTi3Nb trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom.
KTiNbO5 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(2) atoms. Both K(1)-O(1) bond lengths are 2.89 Å. Both K(1)-O(5) bond lengths are 3.06 Å. There are two shorter (2.82 Å) and two longer (3.14 Å) K(1)-O(2) bond lengths. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), and three equivalent O(3) atoms. The Ti(1)-O(1) bond length is 1.87 Å. The Ti(1)-O(4) bond length is 2.19 Å. The Ti(1)-O(5) bond length is 1.79 Å. There are two shorter (1.98 Å) and one longer (2.31 Å) Ti(1)-O(3) bond length. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. The Nb(1)-O(1) bond length is 2.00 Å. The Nb(1)-O(2) bond length is 1.81 Å. The Nb(1)-O(3) bond length is 2.40 Å. The Nb(1)-O(5) bond length is 2.06 Å. Both Nb(1)-O(4) bond lengths are 2.00 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Nb(1) atom. In the third O site, O(3) is bonded to three equivalent Ti(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OTi3Nb trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom.