Materials Data on Eu3Sb4S9 by Materials Project

Abstract

Eu3Sb4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.03–3.26 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.02–3.20 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.09 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.93 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Sb–S bond distances ranging from 2.47–3.21 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–S bond distances ranging from 2.47–3.02 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sb–S bond distances ranging from 2.47–2.92 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to one Eu2+ and four Sb3+ atoms to form SEuSb4 square pyramids that share corners with three equivalent SEu2Sb4 pentagonal pyramids, corners with four SEu4Sb square pyramids, an edgeedge with one SEu2Sb4 pentagonal pyramid, edges with three SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the second S2- site, S2- is bonded to two Eu2+ and four Sb3+ atoms to form distorted SEu2Sb4 pentagonal pyramids that share corners with four SEuSb4 square pyramids, edges with two equivalent SEu2Sb4 pentagonal pyramids, edges with three SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to four Eu2+ and one Sb3+ atom to form distorted SEu4Sb square pyramids that share corners with two equivalent SEuSb4 square pyramids, corners with two equivalent SEu4Sb trigonal bipyramids, edges with two equivalent SEu2Sb4 pentagonal pyramids, edges with two equivalent SEu4Sb square pyramids, and an edgeedge with one SEu4Sb trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded to one Eu2+ and four Sb3+ atoms to form SEuSb4 square pyramids that share a cornercorner with one SEu2Sb4 pentagonal pyramid, corners with two equivalent SEuSb4 square pyramids, edges with three SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Eu2+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb square pyramids, edges with two equivalent SEu2Sb4 pentagonal pyramids, edges with five SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Sb3+ atom.