DOI: 10.17188/1281072
title: Materials Data on Ce20Ti11(S22O3)2 by Materials Project

description: Ce20Ti11(S22O3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.41 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to eight S and one O atom. There are a spread of Ce–S bond distances ranging from 2.69–3.38 Å. The Ce–O bond length is 3.24 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to eight S and one O atom. There are a spread of Ce–S bond distances ranging from 2.93–3.12 Å. The Ce–O bond length is 2.44 Å. In the fourth Ce site, Ce is bonded in a 9-coordinate geometry to eight S and one O atom. There are a spread of Ce–S bond distances ranging from 2.85–3.06 Å. The Ce–O bond length is 3.00 Å. In the fifth Ce site, Ce is bonded in a 1-coordinate geometry to eight S and one O atom. There are a spread of Ce–S bond distances ranging from 2.72–3.19 Å. The Ce–O bond length is 2.42 Å. In the sixth Ce site, Ce is bonded in a 8-coordinate geometry to seven S and one O atom. There are a spread of Ce–S bond distances ranging from 2.76–3.04 Å. The Ce–O bond length is 3.21 Å. In the seventh Ce site, Ce is bonded in a 8-coordinate geometry to seven S and one O atom. There are a spread of Ce–S bond distances ranging from 2.79–3.04 Å. The Ce–O bond length is 2.91 Å. There are six inequivalent Ti sites. In the first 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 2.42–2.54 Å. In the second 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 2.45–2.57 Å. The Ti–O bond length is 1.90 Å. In the third 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 (2.65 Å) Ti–S bond lengths. There is one shorter (1.98 Å) and one longer (1.99 Å) Ti–O bond length. In the fourth Ti site, Ti is bonded to four S and two equivalent O atoms to form distorted edge-sharing TiS4O2 octahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Ti–S bond lengths. Both Ti–O bond lengths are 1.99 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 (2.60 Å) Ti–S bond lengths. Both Ti–O bond lengths are 2.01 Å. In the sixth 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 2.45–2.51 Å. There are fifteen inequivalent S sites. In the first S site, S is bonded to four Ce and one Ti atom to form distorted SCe4Ti trigonal bipyramids that share corners with two equivalent SCe4Ti square pyramids, corners with three SCe4Ti trigonal bipyramids, corners with two equivalent SCe4 trigonal pyramids, edges with three SCe4Ti square pyramids, an edgeedge with one OCe2Ti2 tetrahedra, and an edgeedge with one SCe4Ti trigonal bipyramid. In the second S site, S is bonded in a 4-coordinate geometry to two equivalent Ce and two Ti atoms. In the third S site, S is bonded to four Ce atoms to form distorted SCe4 trigonal pyramids that share corners with two SCe4Ti square pyramids, a cornercorner with one OCe2Ti2 tetrahedra, corners with six SCe4Ti trigonal bipyramids, a cornercorner with one SCe4 trigonal pyramid, edges with two SCe4Ti trigonal bipyramids, and an edgeedge with one SCe4 trigonal pyramid. In the fourth S site, S is bonded to four Ce and one Ti atom to form distorted SCe4Ti trigonal bipyramids that share corners with two SCe4Ti square pyramids, a cornercorner with one OCe2Ti2 tetrahedra, corners with five SCe4Ti trigonal bipyramids, corners with two equivalent SCe4 trigonal pyramids, edges with six SCe4Ti trigonal bipyramids, and a faceface with one SCe4Ti square pyramid. In the fifth S site, S is bonded in a 6-coordinate geometry to five Ce and one Ti atom. In the sixth S site, S is bonded to four Ce and one Ti atom to form SCe4Ti trigonal bipyramids that share corners with two OCe2Ti2 tetrahedra, corners with five SCe4Ti trigonal bipyramids, a cornercorner with one SCe4 trigonal pyramid, an edgeedge with one SCe4Ti square pyramid, edges with five SCe4Ti trigonal bipyramids, an edgeedge with one SCe4 trigonal pyramid, and a faceface with one SCe4Ti square pyramid. In the seventh S site, S is bonded to four Ce and one Ti atom to form distorted SCe4Ti square pyramids that share corners with two OCe2Ti2 tetrahedra, corners with six SCe4Ti trigonal bipyramids, a cornercorner with one SCe4 trigonal pyramid, edges with two SCe4Ti square pyramids, edges with two SCe4Ti trigonal bipyramids, and faces with two SCe4Ti trigonal bipyramids. In the eighth S site, S is bonded to four Ce and one Ti atom to form distorted SCe4Ti trigonal bipyramids that share corners with three SCe4Ti square pyramids, a cornercorner with one OCe2Ti2 tetrahedra, corners with three SCe4Ti trigonal bipyramids, corners with two equivalent SCe4 trigonal pyramids, edges with six SCe4Ti trigonal bipyramids, and an edgeedge with one SCe4 trigonal pyramid. In the ninth S site, S is bonded in a 5-coordinate geometry to one Ce and four Ti atoms. In the tenth S site, S is bonded to four Ce and one Ti atom to form distorted SCe4Ti square pyramids that share a cornercorner with one SCe4Ti square pyramid, corners with four SCe4Ti trigonal bipyramids, corners with two equivalent SCe4 trigonal pyramids, edges with two equivalent SCe4Ti square pyramids, edges with two OCe2Ti2 tetrahedra, and edges with six SCe4Ti trigonal bipyramids. In the eleventh S site, S is bonded to four Ce and one Ti atom to form distorted SCe4Ti trigonal bipyramids that share corners with two equivalent SCe4Ti square pyramids, corners with nine SCe4Ti trigonal bipyramids, edges with three SCe4Ti square pyramids, an edgeedge with one OCe2Ti2 tetrahedra, and edges with three SCe4Ti trigonal bipyramids. In the twelfth S site, S is bonded in a 5-coordinate geometry to three Ce and two Ti atoms. In the thirteenth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fourteenth S site, S is bonded to three Ce and two Ti atoms to form distorted SCe3Ti2 trigonal bipyramids that share corners with two equivalent SCe4Ti square pyramids, corners with six SCe4Ti trigonal bipyramids, edges with two equivalent SCe4Ti square pyramids, edges with two equivalent OCe2Ti2 tetrahedra, and edges with five SCe4Ti trigonal bipyramids. In the fifteenth S site, S is bonded in a rectangular see-saw-like geometry to two Ce and two equivalent Ti atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ce and two equivalent Ti atoms. In the second O site, O is bonded to two equivalent Ce and two Ti atoms to form OCe2Ti2 tetrahedra that share corners with two equivalent SCe4Ti square pyramids, corners with two OCe2Ti2 tetrahedra, corners with six SCe4Ti trigonal bipyramids, an edgeedge with one SCe4Ti square pyramid, and edges with three SCe4Ti trigonal bipyramids. In the third O site, O is bonded to two equivalent Ce and two Ti atoms to form OCe2Ti2 tetrahedra that share corners with two equivalent SCe4Ti square pyramids, corners with two OCe2Ti2 tetrahedra, corners with two equivalent SCe4Ti trigonal bipyramids, corners with two equivalent SCe4 trigonal pyramids, an edgeedge with one SCe4Ti square pyramid, and an edgeedge with one SCe4Ti trigonal bipyramid.