NaCaLaF6 crystallizes in the trigonal P3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. Ca(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(1) atoms. La(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Ca(1), and one La(1) atom to form FNaCa2La tetrahedra that share corners with seven equivalent F(2)NaCaLa2 tetrahedra, corners with ten equivalent F(1)NaCa2La tetrahedra, edges with two equivalent F(1)NaCa2La tetrahedra, and edges with four equivalent F(2)NaCaLa2 tetrahedra. In the second F site, F(2) is bonded to one Na(1), one Ca(1), and two equivalent La(1) atoms to form FNaCaLa2 tetrahedra that share corners with seven equivalent F(1)NaCa2La tetrahedra, corners with ten equivalent F(2)NaCaLa2 tetrahedra, edges with two equivalent F(2)NaCaLa2 tetrahedra, and edges with four equivalent F(1)NaCa2La tetrahedra.
NaCaLaF6 crystallizes in the trigonal P3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. All Na(1)-F(1) bond lengths are 2.38 Å. All Na(1)-F(2) bond lengths are 2.37 Å. Ca(1) is bonded in a 9-coordinate geometry to three equivalent F(2) and six equivalent F(1) atoms. All Ca(1)-F(2) bond lengths are 2.40 Å. There are three shorter (2.50 Å) and three longer (2.51 Å) Ca(1)-F(1) bond lengths. La(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. All La(1)-F(1) bond lengths are 2.42 Å. There are three shorter (2.50 Å) and three longer (2.51 Å) La(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), two equivalent Ca(1), and one La(1) atom to form FNaCa2La tetrahedra that share corners with seven equivalent F(2)NaCaLa2 tetrahedra, corners with ten equivalent F(1)NaCa2La tetrahedra, edges with two equivalent F(1)NaCa2La tetrahedra, and edges with four equivalent F(2)NaCaLa2 tetrahedra. In the second F site, F(2) is bonded to one Na(1), one Ca(1), and two equivalent La(1) atoms to form FNaCaLa2 tetrahedra that share corners with seven equivalent F(1)NaCa2La tetrahedra, corners with ten equivalent F(2)NaCaLa2 tetrahedra, edges with two equivalent F(2)NaCaLa2 tetrahedra, and edges with four equivalent F(1)NaCa2La tetrahedra.