Materials Data on CrN2 by Materials Project

Abstract

CrN2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CrN2 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a distorted single-bond geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.14–2.53 Å. In the second Cr6+ site, Cr6+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.31–2.20 Å. In the third Cr6+ site, Cr6+ is bonded in a distorted single-bond geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.13–2.24 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.13–2.44 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second N3- site, N3- is bonded in a distorted water-like geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the sixth N3- site, N3- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the eighth N3- site, N3- is bonded in a distorted T-shaped geometry to three Cr6+ atoms.