Materials Data on NdCuSe2 by Materials Project

Abstract

NdCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded to seven Se2- atoms to form distorted NdSe7 pentagonal bipyramids that share corners with four equivalent NdSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent NdSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Nd–Se bond distances ranging from 2.95–3.24 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent NdSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent NdSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Nd3+ and three equivalent Cu1+ atoms.