Materials Data on Li2Ca(SiN2)2 by Materials Project
Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.