Materials Data on La10S14O by Materials Project

Abstract

La10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.01 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 2.91–3.12 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.84–3.16 Å. The La–O bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with six equivalent SLa5 trigonal bipyramids, and faces with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three equivalent SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra and corners with eight equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.