Materials Data on LiYb(CN2)2 by Materials Project

LiYb(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent YbN6 octahedra. There are a spread of Li–N bond distances ranging from 2.22–2.56 Å. Yb3+ is bonded to six N3- atoms to form YbN6 octahedra that share edges with two equivalent YbN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Yb–N bond distances ranging from 2.39–2.42 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Yb3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Yb3+, and one C4+ atom.