Materials Data on Eu(SbS2)2 by Materials Project

Abstract

Eu(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.95–3.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS7 pentagonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with two equivalent SbS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.55–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to seven S2- atoms to form distorted SbS7 pentagonal bipyramids that share corners with three equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with four equivalent SbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Sb–S bond distances ranging from 2.67–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four Sb3+ atoms to form distorted SEu2Sb4 octahedra that share corners with four equivalent SEu2Sb3 square pyramids, corners with three equivalent SEu2Sb3 trigonal bipyramids, edges with four equivalent SEu2Sb4 octahedra, edges with three equivalent SEu2Sb3 trigonal bipyramids, and a faceface with one SEu2Sb3 square pyramid. In the second S2- site, S2- is bonded to two equivalent Eu2+ and three Sb3+ atoms to form distorted SEu2Sb3 trigonal bipyramids that share corners with three equivalent SEu2Sb4 octahedra, corners with six equivalent SEu2Sb3 square pyramids, edges with three equivalent SEu2Sb4 octahedra, edges with two equivalent SEu2Sb3 square pyramids, and edges with two equivalent SEu2Sb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–25°. In the third S2- site, S2- is bonded to two equivalent Eu2+ and three equivalent Sb3+ atoms to form distorted SEu2Sb3 square pyramids that share corners with four equivalent SEu2Sb4 octahedra, corners with six equivalent SEu2Sb3 trigonal bipyramids, edges with four equivalent SEu2Sb3 square pyramids, edges with two equivalent SEu2Sb3 trigonal bipyramids, and a faceface with one SEu2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Sb3+ atoms.