Materials Data on NdFeC6N6O5 by Materials Project

Abstract

FeNdC6N6O5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ferrum molecules and two NdC6N6O5 ribbons oriented in the (1, 0, 0) direction. In each NdC6N6O5 ribbon, Nd3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Nd–N bond lengths. There are one shorter (2.87 Å) and one longer (2.90 Å) Nd–O bond lengths. There are three inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Nd3+, one C+3.67+, and one O2- atom. The N–O bond length is 2.95 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to one Nd3+, one C+3.67+, and one O2- atom. The N–O bond length is 2.95 Å. In the third N3- site, N3- is bonded in a linear geometry to one Nd3+, one C+3.67+, and two O2- atoms. There are one shorter (3.24 Å) and one longer (3.26 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of O–O bond distances ranging from 1.31–2.19 Å. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent O2- atoms. In the third O2- site, O2- is bonded in a 8-coordinate geometry to one Nd3+, four N3-, and three O2- atoms. The O–O bond length is 2.07 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, four N3-, and three O2- atoms.