DOI: 10.17188/1280574
title: Materials Data on La3LuSe6 by Materials Project

description: LuLa3Se6 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 LaSe7 pentagonal bipyramids. There are two shorter (2.81 Å) and four longer (2.83 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 LaSe7 pentagonal bipyramids and edges with two equivalent LuSe6 octahedra. There are two shorter (2.70 Å) and four longer (2.86 Å) Lu–Se bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. In the third La3+ site, La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share a cornercorner with one LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with two equivalent LaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of La–Se bond distances ranging from 2.96–3.16 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and three La3+ atoms to form distorted SeLa3Lu2 trigonal bipyramids that share corners with eight SeLa3Lu2 trigonal bipyramids, corners with three equivalent SeLa3Lu trigonal pyramids, edges with four equivalent SeLa4Lu square pyramids, and edges with three SeLa3Lu2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa4Lu square pyramids, corners with five SeLa3Lu2 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, an edgeedge with one SeLa4Lu square pyramid, edges with five SeLa3Lu2 trigonal bipyramids, and a faceface with one SeLa3Lu trigonal pyramid. In the third Se2- site, Se2- is bonded to two equivalent Lu3+ and three La3+ atoms to form distorted SeLa3Lu2 trigonal bipyramids that share corners with two equivalent SeLa4Lu square pyramids, corners with nine SeLa3Lu2 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, an edgeedge with one SeLa4Lu square pyramid, edges with four SeLa5 trigonal bipyramids, and edges with two equivalent SeLa3Lu trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to one Lu3+ and three La3+ atoms to form distorted SeLa3Lu trigonal pyramids that share corners with two equivalent SeLa4Lu square pyramids, corners with seven SeLa3Lu2 trigonal bipyramids, corners with three equivalent SeLa3Lu trigonal pyramids, edges with two equivalent SeLa3Lu2 trigonal bipyramids, and a faceface with one SeLa5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to one Lu3+ and four La3+ atoms to form distorted SeLa4Lu square pyramids that share a cornercorner with one SeLa4Lu square pyramid, corners with six SeLa5 trigonal bipyramids, corners with two equivalent SeLa3Lu trigonal pyramids, edges with two equivalent SeLa4Lu square pyramids, and edges with six SeLa3Lu2 trigonal bipyramids.