Materials Data on La6Sb4(SO4)3 by Materials Project

La6Sb4O12S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The La–S bond length is 3.05 Å. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The La–S bond length is 3.04 Å. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. Sb3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The Sb–S bond length is 3.19 Å. There are a spread of Sb–O bond distances ranging from 2.03–2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with twelve OLa3Sb tetrahedra and edges with twelve OLa3Sb tetrahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form distorted OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form distorted OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the third O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°.