Materials Data on LaC4NO11 by Materials Project

Abstract

LaC3O8CO2NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two carbon dioxide molecules; two nitroxyl molecules; and one LaC3O8 ribbon oriented in the (0, 0, 1) direction. In the LaC3O8 ribbon, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.02 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.19 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one O2- atom.