KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(6) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(7) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded to four equivalent La(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°.
KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(6) atoms. Both K(1)-O(5) bond lengths are 2.69 Å. All K(1)-O(6) bond lengths are 3.01 Å. La(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(7) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. Both La(1)-O(1) bond lengths are 2.74 Å. Both La(1)-O(2) bond lengths are 2.69 Å. Both La(1)-O(3) bond lengths are 2.69 Å. Both La(1)-O(4) bond lengths are 2.73 Å. All La(1)-O(7) bond lengths are 2.79 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms. The Nb(1)-O(5) bond length is 1.80 Å. The Nb(1)-O(7) bond length is 2.33 Å. Both Nb(1)-O(2) bond lengths are 2.02 Å. Both Nb(1)-O(3) bond lengths are 2.02 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms. The Nb(2)-O(6) bond length is 1.82 Å. The Nb(2)-O(7) bond length is 2.27 Å. Both Nb(2)-O(1) bond lengths are 2.01 Å. Both Nb(2)-O(4) bond lengths are 2.01 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded to four equivalent La(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°.