Materials Data on Nd3SeBrN2 by Materials Project

Abstract

Nd3N2SeBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to one N3-, three equivalent Se2-, and two equivalent Br1- atoms to form distorted edge-sharing NdSe3Br2N octahedra. The Nd–N bond length is 2.19 Å. There are two shorter (2.93 Å) and one longer (3.29 Å) Nd–Se bond lengths. Both Nd–Br bond lengths are 3.11 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nd–N bond distances ranging from 2.34–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three N3- and one Se2- atom. There are one shorter (2.23 Å) and two longer (2.37 Å) Nd–N bond lengths. The Nd–Se bond length is 3.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing NNd4 tetrahedra. In the second N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing NNd4 trigonal pyramids. Se2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms.