Materials Data on Bi2Se3 by Materials Project

Abstract

Bi2Se3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–Se bond distances ranging from 2.97–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing SeBi4 tetrahedra. In the third Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeBi4 tetrahedra.