Na14Ba14CaN6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Na sites. In the first Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Ba(1) atoms. In the second Na site, Na(1) is bonded in a 12-coordinate geometry to three equivalent Na(1), three equivalent Na(2), three equivalent Ba(1), and three equivalent Ba(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a single-bond geometry to four equivalent Na(1) and one N(1) atom. Ca(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. N(1) is bonded to one Ba(2), four equivalent Ba(1), and one Ca(1) atom to form a mixture of distorted corner and face-sharing NBa5Ca octahedra. The corner-sharing octahedra are not tilted.
Na14Ba14CaN6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Na sites. In the first Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Ba(1) atoms. All Na(2)-Na(1) bond lengths are 3.66 Å. All Na(2)-Ba(1) bond lengths are 4.11 Å. In the second Na site, Na(1) is bonded in a 12-coordinate geometry to three equivalent Na(1), three equivalent Na(2), three equivalent Ba(1), and three equivalent Ba(2) atoms. All Na(1)-Na(1) bond lengths are 3.98 Å. All Na(1)-Ba(1) bond lengths are 4.32 Å. All Na(1)-Ba(2) bond lengths are 4.41 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and three equivalent N(1) atoms. All Ba(1)-N(1) bond lengths are 2.77 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to four equivalent Na(1) and one N(1) atom. The Ba(2)-N(1) bond length is 2.55 Å. Ca(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. All Ca(1)-N(1) bond lengths are 2.58 Å. N(1) is bonded to one Ba(2), four equivalent Ba(1), and one Ca(1) atom to form a mixture of distorted corner and face-sharing NBa5Ca octahedra. The corner-sharing octahedra are not tilted.