Materials Data on BaGa2SiS6 by Materials Project
BaGa2SiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.47–3.78 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four GaS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ba2+, one Ga3+, and one Si4+ atom.