Materials Data on Ce3LuSe6 by Materials Project

Abstract

LuCe3Se6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share edges with two equivalent LuSe6 octahedra and edges with four equivalent CeSe7 pentagonal bipyramids. There are two shorter (2.78 Å) and four longer (2.80 Å) Lu–Se bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent CeSe7 pentagonal bipyramids and edges with two equivalent LuSe6 octahedra. There are two shorter (2.68 Å) and four longer (2.82 Å) Lu–Se bond lengths. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.31 Å. In the second Ce3+ site, Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share a cornercorner with one LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with two equivalent CeSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ce–Se bond distances ranging from 2.89–3.11 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.19 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu2 trigonal bipyramids that share corners with two equivalent SeCe4Lu square pyramids, corners with nine SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, an edgeedge with one SeCe4Lu square pyramid, edges with four SeCe3Lu2 trigonal bipyramids, and edges with two equivalent SeCe3Lu trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu2 trigonal bipyramids that share corners with eight SeCe3Lu2 trigonal bipyramids, corners with three equivalent SeCe3Lu trigonal pyramids, edges with four equivalent SeCe4Lu square pyramids, and edges with three SeCe3Lu2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Lu3+ and four Ce3+ atoms to form distorted SeCe4Lu square pyramids that share a cornercorner with one SeCe4Lu square pyramid, corners with six SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, edges with two equivalent SeCe4Lu square pyramids, and edges with six SeCe3Lu2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Lu3+ and three Ce3+ atoms to form distorted SeCe3Lu trigonal pyramids that share corners with two equivalent SeCe4Lu square pyramids, corners with seven SeCe3Lu2 trigonal bipyramids, corners with three equivalent SeCe3Lu trigonal pyramids, edges with two equivalent SeCe3Lu2 trigonal bipyramids, and a faceface with one SeCe5 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the sixth Se2- site, Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 trigonal bipyramids that share corners with four equivalent SeCe4Lu square pyramids, corners with five SeCe3Lu2 trigonal bipyramids, corners with two equivalent SeCe3Lu trigonal pyramids, an edgeedge with one SeCe4Lu square pyramid, edges with five SeCe3Lu2 trigonal bipyramids, and a faceface with one SeCe3Lu trigonal pyramid.