Materials Data on NdN2 by Materials Project

Abstract

NdN2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Nd–N bond distances ranging from 2.24–2.84 Å. In the second Nd2+ site, Nd2+ is bonded in a 7-coordinate geometry to seven N1- atoms. There are a spread of Nd–N bond distances ranging from 2.27–2.76 Å. In the third Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six N1- atoms. There are a spread of Nd–N bond distances ranging from 2.30–2.67 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded to four Nd2+ atoms to form distorted corner-sharing NNd4 trigonal pyramids. In the second N1- site, N1- is bonded in a 2-coordinate geometry to four Nd2+ and one N1- atom. The N–N bond length is 1.25 Å. In the third N1- site, N1- is bonded in a 4-coordinate geometry to three Nd2+ and one N1- atom. The N–N bond length is 1.20 Å. In the fourth N1- site, N1- is bonded in a distorted T-shaped geometry to three Nd2+ atoms. In the fifth N1- site, N1- is bonded in a 5-coordinate geometry to four Nd2+ and one N1- atom. In the sixth N1- site, N1- is bonded in a 4-coordinate geometry to three Nd2+ and one N1- atom.