Materials Data on ErFeC6N6O5 by Materials Project
FeErC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two iron molecules and two ErC6N6O5 sheets oriented in the (0, 0, 1) direction. In each ErC6N6O5 sheet, Er3+ is bonded in a 6-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Er–N bond lengths are 2.35 Å. All Er–O bond lengths are 2.92 Å. C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Er3+, one C+3.67+, and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one Er3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent O2- atoms.