Materials Data on NdMgSe3 by Materials Project

Abstract

MgNdSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent NdSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.67–3.03 Å. Nd3+ is bonded to four Se+1.67- atoms to form NdSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–76°. There are a spread of Nd–Se bond distances ranging from 2.81–2.83 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Nd3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Nd3+ atoms to form edge-sharing SeNd2Mg2 tetrahedra.