Materials Data on La2Si4CN6 by Materials Project

Abstract

La2Si4N6C 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 distorted square pyramidal geometry to five N3- atoms. There are a spread of La–N bond distances ranging from 2.48–2.57 Å. In the second 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 2.34–2.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.72 Å. C4- is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.41 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+, one Si4+, and one C4- atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent La3+ and one C4- atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Si4+ atoms.