DOI: 10.17188/1281426
title: Materials Data on La20Ti11(S22O3)2 by Materials Project

description: La20Ti11S44O6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight S and one O atom. There are a spread of La–S bond distances ranging from 2.96–3.15 Å. The La–O bond length is 2.54 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight S and one O atom. There are a spread of La–S bond distances ranging from 2.74–3.24 Å. The La–O bond length is 2.52 Å. In the third La site, La is bonded in a 8-coordinate geometry to seven S and one O atom. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. The La–O bond length is 3.19 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight S and one O atom. There are a spread of La–S bond distances ranging from 2.72–3.41 Å. The La–O bond length is 3.40 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to seven S and one O atom. There are a spread of La–S bond distances ranging from 2.85–3.08 Å. The La–O bond length is 2.94 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of La–S bond distances ranging from 2.84–3.45 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to eight S and one O atom. There are a spread of La–S bond distances ranging from 2.87–3.12 Å. The La–O bond length is 3.18 Å. There are six inequivalent Ti sites. In the first Ti site, Ti is bonded in an octahedral geometry to six S atoms. There are a spread of Ti–S bond distances ranging from 2.44–2.53 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four S and two O atoms. There are two shorter (2.38 Å) and two longer (2.68 Å) Ti–S bond lengths. There is one shorter (1.96 Å) and one longer (1.97 Å) Ti–O bond length. In the third Ti site, Ti is bonded to five S and one O atom to form distorted corner-sharing TiS5O octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ti–S bond distances ranging from 2.41–2.59 Å. The Ti–O bond length is 1.90 Å. In the fourth Ti site, Ti is bonded to six S atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.55 Å. In the fifth Ti site, Ti is bonded in a 6-coordinate geometry to four S and two equivalent O atoms. There are two shorter (2.35 Å) and two longer (2.65 Å) Ti–S bond lengths. Both Ti–O bond lengths are 1.99 Å. In the sixth Ti site, Ti is bonded in a 6-coordinate geometry to four S and two equivalent O atoms. There are two shorter (2.44 Å) and two longer (2.59 Å) Ti–S bond lengths. Both Ti–O bond lengths are 1.97 Å. There are fifteen inequivalent S sites. In the first S site, S is bonded to four La and one Ti atom to form distorted SLa4Ti trigonal bipyramids that share corners with two SLa4Ti square pyramids, a cornercorner with one OLa2Ti2 tetrahedra, corners with five SLa4Ti trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with six SLa4Ti trigonal bipyramids, and a faceface with one SLa4Ti square pyramid. In the second S site, S is bonded to four La and one Ti atom to form distorted SLa4Ti trigonal bipyramids that share corners with three SLa4Ti square pyramids, a cornercorner with one OLa2Ti2 tetrahedra, corners with three SLa4Ti trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with six SLa4Ti trigonal bipyramids, and an edgeedge with one SLa4 trigonal pyramid. In the third S site, S is bonded in a 5-coordinate geometry to one La and four Ti atoms. In the fourth S site, S is bonded to four La atoms to form distorted SLa4 trigonal pyramids that share corners with two SLa4Ti square pyramids, a cornercorner with one OLa2Ti2 tetrahedra, corners with six SLa4Ti trigonal bipyramids, corners with two SLa4 trigonal pyramids, edges with two SLa4Ti trigonal bipyramids, and an edgeedge with one SLa4 trigonal pyramid. In the fifth S site, S is bonded to four La and one Ti atom to form distorted SLa4Ti square pyramids that share corners with two OLa2Ti2 tetrahedra, corners with six SLa3Ti2 trigonal bipyramids, corners with two SLa4 trigonal pyramids, edges with two SLa4Ti square pyramids, edges with two SLa4Ti trigonal bipyramids, and faces with two SLa4Ti trigonal bipyramids. In the sixth S site, S is bonded to four La and one Ti atom to form SLa4Ti trigonal bipyramids that share corners with two OLa2Ti2 tetrahedra, corners with five SLa4Ti trigonal bipyramids, corners with two SLa4 trigonal pyramids, an edgeedge with one SLa4Ti square pyramid, edges with five SLa3Ti2 trigonal bipyramids, an edgeedge with one SLa4 trigonal pyramid, and a faceface with one SLa4Ti square pyramid. In the seventh S site, S is bonded in a 6-coordinate geometry to five La and one Ti atom. In the eighth S site, S is bonded in a rectangular see-saw-like geometry to two La and two equivalent Ti atoms. In the ninth S site, S is bonded in a 5-coordinate geometry to three La and two Ti atoms. In the tenth S site, S is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the eleventh S site, S is bonded to two equivalent La and two Ti atoms to form distorted SLa2Ti2 trigonal pyramids that share corners with two equivalent SLa4Ti square pyramids, corners with six SLa4Ti trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa4Ti square pyramids, edges with two equivalent OLa2Ti2 tetrahedra, and an edgeedge with one SLa2Ti2 trigonal pyramid. In the twelfth S site, S is bonded to four La and one Ti atom to form distorted SLa4Ti trigonal bipyramids that share corners with two equivalent SLa4Ti square pyramids, corners with nine SLa4Ti trigonal bipyramids, edges with three SLa4Ti square pyramids, an edgeedge with one OLa2Ti2 tetrahedra, and edges with three SLa4Ti trigonal bipyramids. In the thirteenth S site, S is bonded to three La and two Ti atoms to form distorted SLa3Ti2 trigonal bipyramids that share corners with two equivalent SLa4Ti square pyramids, corners with six SLa4Ti trigonal bipyramids, corners with two equivalent SLa2Ti2 trigonal pyramids, edges with two equivalent SLa4Ti square pyramids, edges with two equivalent OLa2Ti2 tetrahedra, and edges with five SLa4Ti trigonal bipyramids. In the fourteenth S site, S is bonded to four La and one Ti atom to form distorted SLa4Ti trigonal bipyramids that share corners with two equivalent SLa4Ti square pyramids, corners with three SLa4Ti trigonal bipyramids, corners with four SLa4 trigonal pyramids, edges with three SLa4Ti square pyramids, an edgeedge with one OLa2Ti2 tetrahedra, and an edgeedge with one SLa4Ti trigonal bipyramid. In the fifteenth S site, S is bonded to four La and one Ti atom to form distorted SLa4Ti square pyramids that share a cornercorner with one SLa4Ti square pyramid, corners with four SLa4Ti trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa4Ti square pyramids, edges with two OLa2Ti2 tetrahedra, edges with six SLa4Ti trigonal bipyramids, and edges with two equivalent SLa2Ti2 trigonal pyramids. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms. In the second O site, O is bonded to two equivalent La and two Ti atoms to form OLa2Ti2 tetrahedra that share corners with two equivalent SLa4Ti square pyramids, corners with two OLa2Ti2 tetrahedra, corners with six SLa4Ti trigonal bipyramids, an edgeedge with one SLa4Ti square pyramid, and edges with three SLa3Ti2 trigonal bipyramids. In the third O site, O is bonded to two equivalent La and two Ti atoms to form OLa2Ti2 tetrahedra that share corners with two equivalent SLa4Ti square pyramids, corners with two OLa2Ti2 tetrahedra, corners with two equivalent SLa4Ti trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa4Ti square pyramid, an edgeedge with one SLa4Ti trigonal bipyramid, and edges with two equivalent SLa2Ti2 trigonal pyramids.