Materials Data on NaBiTe2 by Materials Project

Abstract

NaBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with four equivalent NaTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Na–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent NaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form TeNa4Bi2 octahedra that share corners with six equivalent TeNa4Bi2 octahedra and edges with twelve TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.