Materials Data on Ba10IBr4N5 by Materials Project

Abstract

Ba10N5IBr4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.81–2.86 Å. The Ba–I bond length is 3.56 Å. Both Ba–Br bond lengths are 3.53 Å. In the second Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.81 Å) and two longer (2.86 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.52 Å) and one longer (3.53 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Ba–N bond lengths. All Ba–Br bond lengths are 3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.84–2.86 Å. There are two shorter (3.51 Å) and one longer (3.52 Å) Ba–Br bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.82 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.53 Å) and one longer (3.54 Å) Ba–Br bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the third N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. I1- is bonded in a 12-coordinate geometry to six Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.