DOI: 10.17188/1686599
title: Materials Data on La8Si5N14O by Materials Project

description: La8Si5N14O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of La–N bond distances ranging from 2.43–3.06 Å. There are one shorter (3.03 Å) and one longer (3.13 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of La–N bond distances ranging from 2.55–2.94 Å. The La–O bond length is 2.48 Å. In the third La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six SiN3O tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of La–N bond distances ranging from 2.43–2.61 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.56–3.19 Å. In the fifth 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 2.51–2.94 Å. In the sixth 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 2.43–3.06 Å. In the seventh 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 2.44–3.03 Å. In the eighth 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 2.66–2.78 Å. The La–O bond length is 2.47 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and an edgeedge with one LaN6 octahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three equivalent LaN6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.71 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one LaN6 octahedra, a cornercorner with one SiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–N bond distances ranging from 1.73–1.83 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent LaN6 octahedra, a cornercorner with one SiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. There are fifteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three La3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to three La3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two equivalent Si4+ atoms. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four La3+ and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two equivalent Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. O2- is bonded in a 1-coordinate geometry to four La3+ and one Si4+ atom.