Materials Data on Ba2GaBiS5 by Materials Project

Abstract

Ba2GaBiS5 crystallizes in the orthorhombic Pnma 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 3.29–3.47 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent BiS6 octahedra and an edgeedge with one BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent BiS6 octahedra, and an edgeedge with one GaS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing SBa4Bi square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Bi3+ atom.