Materials Data on Ba14Na14CaN6 by Materials Project
Na14Ba14CaN6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Na bond lengths are 3.65 Å. All Na–Ba bond lengths are 4.09 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.99 Å. There are three shorter (4.28 Å) and three longer (4.39 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.59 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted corner and face-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.