Materials Data on La3BeBiS7 by Materials Project

Abstract

BeLa3BiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.14 Å) and one longer (2.18 Å) Be–S bond lengths. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.23 Å. Bi3+ is bonded to six equivalent S2- atoms to form face-sharing BiS6 octahedra. There are three shorter (2.74 Å) and three longer (2.86 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms.