Materials Data on La3SiN4F by Materials Project
La3SiN4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to seven N3- and two equivalent F1- atoms. There are a spread of La–N bond distances ranging from 2.56–3.03 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) La–F bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of La–N bond distances ranging from 2.40–2.77 Å. There are one shorter (2.64 Å) and one longer (2.98 Å) La–F bond lengths. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. F1- is bonded in a 5-coordinate geometry to six La3+ atoms.