NaKLaNbO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Na(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Nb(1)O5 trigonal bipyramids. La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Nb(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(1), and one Nb(1) atom to form distorted OK4NaNb octahedra that share corners with four equivalent O(1)K4NaNb octahedra, corners with eight equivalent O(2)NaLa2Nb tetrahedra, and edges with four equivalent O(1)K4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded to one Na(1), two equivalent La(1), and one Nb(1) atom to form distorted ONaLa2Nb tetrahedra that share corners with two equivalent O(1)K4NaNb octahedra, corners with ten equivalent O(2)NaLa2Nb tetrahedra, and edges with five equivalent O(2)NaLa2Nb tetrahedra. The corner-sharing octahedral tilt angles are 72°.
NaKLaNbO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All K(1)-O(1) bond lengths are 2.94 Å. Na(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent Nb(1)O5 trigonal bipyramids. The Na(1)-O(1) bond length is 2.31 Å. All Na(1)-O(2) bond lengths are 2.35 Å. La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All La(1)-O(2) bond lengths are 2.53 Å. Nb(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent Na(1)O5 trigonal bipyramids. The Nb(1)-O(1) bond length is 1.87 Å. All Nb(1)-O(2) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1), one Na(1), and one Nb(1) atom to form distorted OK4NaNb octahedra that share corners with four equivalent O(1)K4NaNb octahedra, corners with eight equivalent O(2)NaLa2Nb tetrahedra, and edges with four equivalent O(1)K4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded to one Na(1), two equivalent La(1), and one Nb(1) atom to form distorted ONaLa2Nb tetrahedra that share corners with two equivalent O(1)K4NaNb octahedra, corners with ten equivalent O(2)NaLa2Nb tetrahedra, and edges with five equivalent O(2)NaLa2Nb tetrahedra. The corner-sharing octahedral tilt angles are 72°.