Materials Data on Ba3(GeN)2 by Materials Project
Ba3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Ba–Ge bond length is 3.72 Å. There are a spread of Ba–N bond distances ranging from 2.76–2.95 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.61 Å) and one longer (3.86 Å) Ba–Ge bond lengths. Both Ba–N bond lengths are 2.82 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.59 Å) and one longer (3.82 Å) Ba–Ge bond lengths. There are one shorter (2.69 Å) and two longer (2.83 Å) Ba–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°. In the second N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°.