Materials Data on CdBiSe2Br by Materials Project

Abstract

CdBiSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CdSe4Br2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.78 Å) and two longer (2.97 Å) Cd–Se bond lengths. Both Cd–Br bond lengths are 2.82 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.