Materials Data on BSe2 by Materials Project

Abstract

BSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSe2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se+1.50- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.97 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se+1.50- atoms. There is one shorter (1.93 Å) and two longer (1.97 Å) B–Se bond length. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two B3+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two B3+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one B3+ atom.