Materials Data on La3SiN3O2 by Materials Project
La3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four 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 two shorter (2.42 Å) and four longer (2.76 Å) La–N bond lengths. Both La–O bond lengths are 2.61 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All La–N bond lengths are 2.71 Å. There are two shorter (2.48 Å) and two longer (2.52 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.43 Å) and two longer (2.77 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.79–2.89 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) La–O bond lengths. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five La3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five La3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six La3+ atoms to form corner-sharing OLa6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.