Materials Data on SmLuSe3 by Materials Project

Abstract

LuSmSe3 crystallizes in the monoclinic P2_1/m 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 corners with three equivalent LuSe6 octahedra, corners with two equivalent SmSe7 pentagonal bipyramids, and edges with four equivalent LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Lu–Se bond distances ranging from 2.74–2.85 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, a cornercorner with one SmSe7 pentagonal bipyramid, edges with four equivalent LuSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Lu–Se bond distances ranging from 2.75–2.87 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with three LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Sm–Se bond distances ranging from 2.88–3.08 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.14 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Lu3+ atoms to form distorted SeLu4 trigonal pyramids that share corners with three equivalent SeSm2Lu3 square pyramids, corners with four equivalent SeSm3Lu2 trigonal bipyramids, corners with seven SeLu4 trigonal pyramids, an edgeedge with one SeSm3Lu2 trigonal bipyramid, and edges with two equivalent SeLu4 trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Lu3+ and three Sm3+ atoms to form distorted SeSm3Lu2 trigonal bipyramids that share corners with two equivalent SeSm2Lu3 square pyramids, corners with eight SeLu4 trigonal pyramids, an edgeedge with one SeSm2Lu3 square pyramid, edges with two equivalent SeSm3Lu2 trigonal bipyramids, and edges with three SeLu4 trigonal pyramids. In the third Se2- site, Se2- is bonded to two equivalent Lu3+ and two Sm3+ atoms to form distorted SeSm2Lu2 trigonal pyramids that share corners with two equivalent SeSm2Lu3 square pyramids, corners with three equivalent SeSm3Lu2 trigonal bipyramids, corners with seven SeLu4 trigonal pyramids, and edges with three equivalent SeSm2Lu3 square pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Lu3+ and two equivalent Sm3+ atoms to form distorted SeSm2Lu3 square pyramids that share corners with two equivalent SeSm3Lu2 trigonal bipyramids, corners with five SeLu4 trigonal pyramids, edges with four equivalent SeSm2Lu3 square pyramids, an edgeedge with one SeSm3Lu2 trigonal bipyramid, and edges with three equivalent SeSm2Lu2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the sixth Se2- site, Se2- is bonded to one Lu3+ and three equivalent Sm3+ atoms to form distorted SeSm3Lu trigonal pyramids that share a cornercorner with one SeSm3Lu2 trigonal bipyramid, corners with eight SeLu4 trigonal pyramids, edges with two equivalent SeSm3Lu2 trigonal bipyramids, and edges with two equivalent SeSm3Lu trigonal pyramids.