Materials Data on BaN3Cl by Materials Project
BaN3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five N+0.33- and four equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.99–3.02 Å. There are a spread of Ba–Cl bond distances ranging from 3.16–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form NBa3N tetrahedra that share corners with two equivalent NBa3N tetrahedra, corners with ten equivalent ClBa4 tetrahedra, an edgeedge with one ClBa4 tetrahedra, and edges with two equivalent NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with ten equivalent NBa3N tetrahedra, an edgeedge with one NBa3N tetrahedra, and edges with four equivalent ClBa4 tetrahedra.