Materials Data on Ba2BN2Cl by Materials Project

Abstract

Ba2BN2Cl crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.76 Å) and two longer (2.91 Å) Ba–N bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Ba–N bond lengths are 2.76 Å. All Ba–Cl bond lengths are 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Ba–N bond lengths are 3.03 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.