Materials Data on Ba(BS2)2 by Materials Project

Abstract

Ba(BS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.79–1.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms.