Materials Data on Li3YN2 by Materials Project
Li3YN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.31 Å. Y3+ is bonded to four N3- atoms to form corner-sharing YN4 tetrahedra. All Y–N bond lengths are 2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a hexagonal bipyramidal geometry to six equivalent Li1+ and two equivalent Y3+ atoms. In the second N3- site, N3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and two equivalent Y3+ atoms.
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