Materials Data on SrNiN by Materials Project
SrNiN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.70 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.65–2.75 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.84 Å) Ni–N bond length. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Ni1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the second N3- site, N3- is bonded to four Sr2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.