Materials Data on Nd2BC by Materials Project

Abstract

Nd2BC is Krennerite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nd2BC sheet oriented in the (2, 0, -1) direction. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three equivalent C3- atoms. There are one shorter (2.46 Å) and two longer (2.57 Å) Nd–C bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to four equivalent B3- and two equivalent C3- atoms. There are two shorter (2.71 Å) and two longer (2.89 Å) Nd–B bond lengths. Both Nd–C bond lengths are 2.61 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one C3- atom. The B–C bond length is 1.50 Å. C3- is bonded to five Nd3+ and one B3- atom to form distorted edge-sharing CNd5B octahedra.