Materials Data on Eu16Sb11 by Materials Project

Abstract

Eu16Sb11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are nine inequivalent Eu+2.06+ sites. In the first Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb4 tetrahedra, edges with two EuSb5 trigonal bipyramids, and faces with five EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Eu–Sb bond distances ranging from 3.34–3.53 Å. In the second Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb4 tetrahedra, edges with two EuSb5 trigonal bipyramids, and faces with five EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Eu–Sb bond distances ranging from 3.32–3.53 Å. In the third Eu+2.06+ site, Eu+2.06+ is bonded to four Sb3- atoms to form EuSb4 trigonal pyramids that share corners with eight EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, edges with two EuSb6 octahedra, edges with two EuSb5 trigonal bipyramids, and an edgeedge with one EuSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–93°. There are a spread of Eu–Sb bond distances ranging from 3.18–3.29 Å. In the fourth Eu+2.06+ site, Eu+2.06+ is bonded to four Sb3- atoms to form EuSb4 tetrahedra that share corners with twelve EuSb6 octahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, and edges with four EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are two shorter (3.18 Å) and two longer (3.33 Å) Eu–Sb bond lengths. In the fifth Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, corners with two equivalent EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb5 trigonal bipyramid, an edgeedge with one EuSb4 trigonal pyramid, faces with three EuSb6 octahedra, and faces with two equivalent EuSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Eu–Sb bond distances ranging from 3.20–3.75 Å. In the sixth Eu+2.06+ site, Eu+2.06+ is bonded to six Sb3- atoms to form distorted EuSb6 octahedra that share corners with seven EuSb6 octahedra, corners with two equivalent EuSb4 tetrahedra, corners with four EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with two EuSb6 octahedra, an edgeedge with one EuSb5 trigonal bipyramid, an edgeedge with one EuSb4 trigonal pyramid, faces with three EuSb6 octahedra, and faces with two equivalent EuSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Eu–Sb bond distances ranging from 3.21–3.73 Å. In the seventh Eu+2.06+ site, Eu+2.06+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are two shorter (3.26 Å) and two longer (3.33 Å) Eu–Sb bond lengths. In the eighth Eu+2.06+ site, Eu+2.06+ is bonded to five Sb3- atoms to form EuSb5 trigonal bipyramids that share corners with eight EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with three equivalent EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with three EuSb6 octahedra, edges with two EuSb5 trigonal bipyramids, an edgeedge with one EuSb4 trigonal pyramid, and faces with two equivalent EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Eu–Sb bond distances ranging from 3.28–3.55 Å. In the ninth Eu+2.06+ site, Eu+2.06+ is bonded to five Sb3- atoms to form EuSb5 trigonal bipyramids that share corners with eight EuSb6 octahedra, a cornercorner with one EuSb4 tetrahedra, corners with three equivalent EuSb5 trigonal bipyramids, corners with two equivalent EuSb4 trigonal pyramids, edges with three EuSb6 octahedra, edges with two EuSb5 trigonal bipyramids, an edgeedge with one EuSb4 trigonal pyramid, and faces with two equivalent EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Eu–Sb bond distances ranging from 3.27–3.57 Å. There are seven inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Eu+2.06+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Eu+2.06+ atoms. In the seventh Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight Eu+2.06+ atoms.