Materials Data on LiLa5Si4N10O by Materials Project

Abstract

LiLa5Si4N10O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five N3- and one O2- atom to form distorted LiN5O octahedra that share corners with six SiN4 tetrahedra and faces with two equivalent LaN7O hexagonal bipyramids. There are a spread of Li–N bond distances ranging from 2.02–2.83 Å. The Li–O bond length is 2.68 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.42–2.97 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of La–N bond distances ranging from 2.49–2.98 Å. The La–O bond length is 2.45 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.50–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to seven N3- and one O2- atom. There are a spread of La–N bond distances ranging from 2.49–3.06 Å. The La–O bond length is 2.70 Å. In the fifth La3+ site, La3+ is bonded to seven N3- and one O2- atom to form distorted LaN7O hexagonal bipyramids that share corners with two SiN4 tetrahedra, edges with four SiN4 tetrahedra, and faces with two equivalent LiN5O octahedra. There are a spread of La–N bond distances ranging from 2.42–2.89 Å. The La–O bond length is 2.88 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one LiN5O octahedra, corners with three SiN3O tetrahedra, and an edgeedge with one LaN7O hexagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–N bond distances ranging from 1.71–1.75 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one LiN5O octahedra, corners with three SiN4 tetrahedra, and an edgeedge with one LaN7O hexagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one LaN7O hexagonal bipyramid, corners with two equivalent LiN5O octahedra, corners with two SiN4 tetrahedra, and an edgeedge with one LaN7O hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–57°. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one LaN7O hexagonal bipyramid, corners with two equivalent LiN5O octahedra, corners with two SiN4 tetrahedra, and an edgeedge with one LaN7O hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four La3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four La3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one Li1+, three La3+, and one Si4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one Li1+, three La3+, and one Si4+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four La3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four La3+, and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Si4+ atom. O2- is bonded in a 1-coordinate geometry to one Li1+, three La3+, and one Si4+ atom.