Materials Data on Ba8Ni6N7 by Materials Project

Abstract

Ba8Ni6N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are one shorter (2.72 Å) and two longer (2.82 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.15 Å. In the fifth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Ni–N bond length. In the third Ni site, Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) Ni–N bond length. There are five inequivalent N sites. In the first N site, N is bonded to four Ba and two Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–68°. In the second N site, N is bonded in a distorted linear geometry to four Ba and two equivalent Ni atoms. In the third N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. In the fourth N site, N is bonded to four Ba and two equivalent Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–72°. In the fifth N site, N is bonded to four Ba and two Ni atoms to form distorted NBa4Ni2 octahedra that share corners with six NBa4Ni2 octahedra and edges with three NBa6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°.