Materials Data on Ba6Ge5N2 by Materials Project
Ba6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.68 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Ba–Ge bond distances ranging from 3.48–3.63 Å. The Ba–N bond length is 2.64 Å. In the third Ba site, Ba is bonded in a distorted L-shaped geometry to four Ge and two equivalent N atoms. There are a spread of Ba–Ge bond distances ranging from 3.56–3.75 Å. Both Ba–N bond lengths are 2.93 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Ba–Ge bond lengths are 3.92 Å. All Ba–N bond lengths are 2.95 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted water-like geometry to one Ba and two equivalent N atoms. Both Ge–N bond lengths are 1.91 Å. 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 octahedral tilt angles are 55°.