DOI: 10.17188/1301597
title: Materials Data on La20S29O by Materials Project

description: La20S29O crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first 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 2.91–3.16 Å. In the second 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 2.86–3.06 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.72–3.18 Å. In the fourth 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 2.86–3.06 Å. In the fifth 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 2.85–3.12 Å. The La–O bond length is 2.48 Å. There are nine 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 eight SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and faces with four SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the second 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 nine SLa5 trigonal bipyramids, an edgeedge with one SLa6 octahedra, an edgeedge with one OLa4 tetrahedra, edges with three equivalent SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with two equivalent SLa4 tetrahedra, corners with eight SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and faces with four SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three SLa6 octahedra, corners with two equivalent SLa4 tetrahedra, corners with five SLa5 trigonal bipyramids, edges with five SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. In the fifth 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 nine SLa5 trigonal bipyramids, an edgeedge with one SLa6 octahedra, an edgeedge with one SLa4 tetrahedra, edges with three equivalent SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with five SLa5 trigonal bipyramids, edges with five SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. In the eighth S2- site, S2- is bonded to four equivalent La3+ atoms to form SLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with eight equivalent SLa5 trigonal bipyramids, and edges with four equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with eight equivalent SLa5 trigonal bipyramids, and edges with four equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°.