Materials Data on La2BiN by Materials Project

Abstract

La2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted face and edge-sharing LaBi4N4 trigonal pyramids. All La–Bi bond lengths are 3.76 Å. All La–N bond lengths are 2.56 Å. In the second La site, La is bonded in a single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.43 Å) and one longer (3.55 Å) La–Bi bond lengths. The La–N bond length is 2.26 Å. Bi is bonded to nine La atoms to form a mixture of distorted face, edge, and corner-sharing BiLa9 square pyramids. N is bonded in a 5-coordinate geometry to five La atoms.