Materials Data on Ce4(LuS2)11 by Materials Project

Abstract

Ce4Lu11S22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.72 Å. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.72 Å. In the third Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.60–2.73 Å. In the fourth Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.62–2.73 Å. In the fifth Lu site, Lu is bonded to seven S atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.84 Å. In the sixth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.67 Å) and two longer (2.71 Å) Lu–S bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.01 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.38 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with four SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four SCe2Lu3 square pyramids, and edges with three SCe3Lu2 trigonal bipyramids. In the second S site, S is bonded to three Lu and one Ce atom to form SCeLu3 trigonal pyramids that share corners with four SCe2Lu3 square pyramids, corners with two SCe2Lu3 trigonal bipyramids, corners with five SCeLu3 trigonal pyramids, edges with three SCe2Lu3 square pyramids, and edges with two equivalent SCe3Lu2 trigonal bipyramids. In the third S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the fourth S site, S is bonded to two equivalent Lu and three Ce atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with six SCe2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SCe2Lu3 square pyramids, edges with six SCe3Lu2 trigonal bipyramids, and edges with three SCeLu3 trigonal pyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the sixth S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with six SCe3Lu2 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four SCe2Lu3 square pyramids, edges with two SCe2Lu3 trigonal bipyramids, and an edgeedge with one SCeLu3 trigonal pyramid. In the seventh S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 trigonal bipyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with two SCeLu3 trigonal pyramids, an edgeedge with one SCe2Lu3 square pyramid, edges with five SCe3Lu2 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eighth S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with four SCe3Lu2 trigonal bipyramids, edges with five SCe2Lu3 square pyramids, an edgeedge with one SCe3Lu2 trigonal bipyramid, and edges with two equivalent SCeLu3 trigonal pyramids. In the ninth S site, S is bonded to two equivalent Lu and three Ce atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with four SCe2Lu3 square pyramids, corners with two equivalent SCe2Lu3 trigonal bipyramids, a cornercorner with one SCeLu3 trigonal pyramid, edges with three SCe2Lu3 square pyramids, and edges with five SCe3Lu2 trigonal bipyramids. In the tenth S site, S is bonded to four Lu atoms to form distorted SLu4 trigonal pyramids that share corners with five SCe3Lu2 trigonal bipyramids, corners with five SCeLu3 trigonal pyramids, edges with three SCe3Lu2 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S site, S is bonded in a 4-coordinate geometry to three Lu and one Ce atom.