Materials Data on Li2SiN2 by Materials Project

Abstract

Li2SiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.15–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.15–2.48 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.30 Å. In the eighth 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 2.06–2.22 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.83 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Li1+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to five Li1+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to five Li1+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to four Li1+ and two Si4+ atoms.