Materials Data on La2SiC(NO2)2 by Materials Project

Abstract

La2SiC(NO2)2 crystallizes in the monoclinic P2_1/c 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 four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.67–2.91 Å. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.62 Å) and one longer (2.68 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.