Materials Data on Ce2ThS5 by Materials Project
ThCe2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.74–2.90 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.10 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form distorted SCe2Th2 trigonal pyramids that share corners with six SCe4Th square pyramids, corners with two equivalent SCe4Th trigonal bipyramids, corners with six equivalent SCe2Th2 trigonal pyramids, edges with three SCe4Th square pyramids, edges with two equivalent SCe4Th trigonal bipyramids, and an edgeedge with one SCe2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Ce3+ atoms to form distorted SCe4Th trigonal bipyramids that share corners with six SCe4Th square pyramids, corners with four equivalent SCe4Th trigonal bipyramids, corners with four equivalent SCe2Th2 trigonal pyramids, edges with six SCe4Th square pyramids, and edges with four equivalent SCe2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Ce3+ atoms to form SCe4Th square pyramids that share corners with four equivalent SCe4Th square pyramids, corners with five equivalent SCe4Th trigonal bipyramids, corners with eight equivalent SCe2Th2 trigonal pyramids, edges with three SCe4Th square pyramids, edges with two equivalent SCe4Th trigonal bipyramids, edges with two equivalent SCe2Th2 trigonal pyramids, and a faceface with one SCe4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Ce3+ atoms to form distorted SCe4Th square pyramids that share corners with eight SCe4Th square pyramids, a cornercorner with one SCe4Th trigonal bipyramid, corners with four equivalent SCe2Th2 trigonal pyramids, an edgeedge with one SCe4Th square pyramid, edges with four equivalent SCe4Th trigonal bipyramids, edges with four equivalent SCe2Th2 trigonal pyramids, and a faceface with one SCe4Th square pyramid.