Materials Data on Li5La5(SiN3)4 by Materials Project

Abstract

Li5La5(SiN3)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.51–2.98 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.53 Å) and two longer (2.70 Å) La–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 1.73–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent La3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to three La3+ and two equivalent Si4+ atoms to form distorted corner-sharing NLa3Si2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Si4+ atom.