Materials Data on La3GaS5O by Materials Project
(La2O)LaGaS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.97–3.33 Å. The La–O bond length is 2.44 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.20 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.21 Å. There are two shorter (2.41 Å) and one longer (2.50 Å) La–O bond lengths. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one OLa4 tetrahedra, edges with two equivalent OLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one Ga3+ atom. O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent OLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids.