Materials Data on Nd2BiN by Materials Project

Abstract

Nd2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted edge and face-sharing NdBi4N4 trigonal pyramids. All Nd–Bi bond lengths are 3.73 Å. All Nd–N bond lengths are 2.50 Å. In the second Nd site, Nd is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.36 Å) and one longer (3.47 Å) Nd–Bi bond lengths. The Nd–N bond length is 2.28 Å. Bi is bonded to nine Nd atoms to form distorted BiNd9 square pyramids that share corners with four equivalent BiNd9 square pyramids, corners with five equivalent NNd5 trigonal bipyramids, edges with eight equivalent BiNd9 square pyramids, faces with four equivalent BiNd9 square pyramids, and faces with five equivalent NNd5 trigonal bipyramids. N is bonded to five Nd atoms to form distorted NNd5 trigonal bipyramids that share corners with five equivalent BiNd9 square pyramids, corners with four equivalent NNd5 trigonal bipyramids, edges with four equivalent NNd5 trigonal bipyramids, and faces with five equivalent BiNd9 square pyramids.