Materials Data on Li14MgSi4 by Materials Project

Abstract

Li14MgSi4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.80 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.63 Å) and two longer (2.76 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are a spread of Li–Si bond distances ranging from 2.61–2.81 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra and corners with four equivalent MgSi4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Li–Si bond lengths. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent LiSi4 tetrahedra. All Mg–Si bond lengths are 2.85 Å. Si4- is bonded to eleven Li1+ and one Mg2+ atom to form a mixture of distorted edge and face-sharing SiLi11Mg cuboctahedra.