Materials Data on Li5Al(SiO4)2 by Materials Project

Abstract

Li5Al(SiO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There is two shorter (1.87 Å) and two longer (2.08 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Al3+, and one Si4+ atom to form distorted OLi2AlSi trigonal pyramids that share corners with four equivalent OLi2AlSi tetrahedra, corners with six OLi2AlSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with six OLi3Si tetrahedra, corners with four equivalent OLi3Si trigonal pyramids, and an edgeedge with one OLi2AlSi trigonal pyramid. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share corners with six OLi3Si tetrahedra, corners with four equivalent OLi2AlSi trigonal pyramids, and an edgeedge with one OLi3Si trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+, one Al3+, and one Si4+ atom to form distorted OLi2AlSi tetrahedra that share corners with four equivalent OLi3Si tetrahedra, corners with six OLi2AlSi trigonal pyramids, and an edgeedge with one OLi2AlSi tetrahedra.