Materials Data on LiSmEu2O4 by Materials Project

Abstract

LiEu2SmO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SmO6 octahedra, corners with three equivalent EuO6 pentagonal pyramids, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one EuO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SmO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six O2- atoms to form distorted EuO6 pentagonal pyramids that share corners with three SmO6 octahedra, corners with four EuO7 pentagonal bipyramids, corners with three equivalent LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent EuO6 pentagonal pyramids, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–75°. There are a spread of Eu–O bond distances ranging from 2.53–2.64 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.54–2.65 Å. In the third Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent EuO6 pentagonal pyramids, edges with four SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, an edgeedge with one EuO6 pentagonal pyramid, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Eu–O bond distances ranging from 2.62–2.72 Å. In the fourth Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with four equivalent SmO6 octahedra, corners with two equivalent EuO6 pentagonal pyramids, edges with four SmO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Eu–O bond distances ranging from 2.62–2.72 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent EuO7 pentagonal bipyramids, a cornercorner with one EuO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with four EuO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.40 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent EuO7 pentagonal bipyramids, corners with two equivalent EuO6 pentagonal pyramids, a cornercorner with one LiO4 tetrahedra, edges with two equivalent SmO6 octahedra, edges with four EuO7 pentagonal bipyramids, edges with two equivalent EuO6 pentagonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four Eu2+, and one Sm3+ atom to form distorted OLiSmEu4 octahedra that share corners with two equivalent OSm2Eu3 square pyramids, edges with two equivalent OLiSmEu4 octahedra, and edges with three OSm2Eu3 square pyramids. In the second O2- site, O2- is bonded to one Li1+, four Eu2+, and one Sm3+ atom to form distorted OLiSmEu4 octahedra that share corners with two equivalent OSm2Eu3 square pyramids, edges with two equivalent OLiSmEu4 octahedra, and edges with three OSm2Eu3 square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Eu2+, and one Sm3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Eu2+, and one Sm3+ atom. In the fifth O2- site, O2- is bonded to three Eu2+ and two equivalent Sm3+ atoms to form distorted OSm2Eu3 square pyramids that share corners with two equivalent OLiSmEu4 octahedra, edges with three OLiSmEu4 octahedra, and edges with four OSm2Eu3 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the sixth O2- site, O2- is bonded to three Eu2+ and two equivalent Sm3+ atoms to form distorted OSm2Eu3 square pyramids that share corners with two equivalent OLiSmEu4 octahedra, edges with three OLiSmEu4 octahedra, and edges with four OSm2Eu3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Eu2+, and two equivalent Sm3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Eu2+, and two equivalent Sm3+ atoms.