Materials Data on NaCuTe by Materials Project

Abstract

NaCuTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Te2- atoms to form distorted NaTe5 trigonal bipyramids that share corners with twelve equivalent CuTe4 tetrahedra, corners with four equivalent NaTe5 trigonal bipyramids, edges with four equivalent CuTe4 tetrahedra, and edges with eight equivalent NaTe5 trigonal bipyramids. There are four shorter (3.19 Å) and one longer (3.22 Å) Na–Te bond lengths. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent NaTe5 trigonal bipyramids, edges with four equivalent CuTe4 tetrahedra, and edges with four equivalent NaTe5 trigonal bipyramids. All Cu–Te bond lengths are 2.71 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cu1+ atoms.