Materials Data on BiSe2 by Materials Project

Abstract

BiSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.04 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.60 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.