Materials Data on Lu3S4 by Materials Project

Abstract

Lu3S4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.69 Å) Lu–S bond lengths. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.69 Å) Lu–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four Lu atoms. In the second S site, S is bonded to five Lu atoms to form a mixture of edge and corner-sharing SLu5 square pyramids.