DOI: 10.17188/1666895
title: Materials Data on La20S29O by Materials Project

description: La20S29O crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are six 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 2.87–3.04 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.85–3.06 Å. In the third 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 2.93–3.11 Å. In the fourth 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 2.95–3.11 Å. In the fifth La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.75–3.19 Å. In the sixth 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 2.84–3.11 Å. The La–O bond length is 2.46 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with two equivalent SLa6 octahedra, a cornercorner with one SLa4 tetrahedra, a cornercorner with one OLa4 tetrahedra, corners with seven SLa5 trigonal bipyramids, an edgeedge with one SLa5 trigonal bipyramid, and faces with three SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–53°. In the fourth S2- site, S2- is bonded to four equivalent La3+ atoms to form SLa4 tetrahedra that share corners with four equivalent SLa6 octahedra and corners with eight SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the fifth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three equivalent SLa6 octahedra, a cornercorner with one SLa4 tetrahedra, a cornercorner with one OLa4 tetrahedra, corners with three SLa5 trigonal bipyramids, edges with three SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. In the sixth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three equivalent SLa6 octahedra, a cornercorner with one SLa4 tetrahedra, a cornercorner with one OLa4 tetrahedra, corners with three SLa5 trigonal bipyramids, edges with four SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one SLa6 octahedra, corners with seven SLa5 trigonal bipyramids, an edgeedge with one SLa6 octahedra, an edgeedge with one OLa4 tetrahedra, edges with three SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedral tilt angles are 45°. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with eight SLa5 trigonal bipyramids, and edges with four equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°.