Materials Data on LiCu3(SiO3)2 by Materials Project

Abstract

LiCu3(SiO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent SiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent SiO6 octahedra. All Si–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cu1+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLiCuSi2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cu1+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLiCuSi2 trigonal pyramids.