Materials Data on Sr(LuS2)2 by Materials Project

Abstract

SrLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–S bond distances ranging from 2.66–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids.