Materials Data on CoN12 by Materials Project

Abstract

CoN12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CoN12 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to four N+0.33- atoms. There is two shorter (1.50 Å) and two longer (1.98 Å) Co–N bond length. In the second Co4+ site, Co4+ is bonded in a 4-coordinate geometry to six N+0.33- atoms. There are a spread of Co–N bond distances ranging from 1.54–2.70 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Co4+ and one N+0.33- atom. The N–N bond length is 1.68 Å. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to three N+0.33- atoms. There is one shorter (1.54 Å) and one longer (2.08 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two N+0.33- atoms. The N–N bond length is 0.97 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 0.99 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to two N+0.33- atoms. The N–N bond length is 2.84 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Co4+ and two N+0.33- atoms. There is one shorter (0.87 Å) and one longer (2.72 Å) N–N bond length. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 0.80 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Co4+ atom. In the eleventh N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Co4+ and three N+0.33- atoms. The N–N bond length is 2.73 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Co4+ and one N+0.33- atom.