Materials Data on BaBiBS4 by Materials Project

Abstract

BaBBiS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.50 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–S bond length. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBa3Bi trigonal pyramids.