Materials Data on SrLi4Ca(SiO4)2 by Materials Project

Abstract

Li4SrCa(SiO4)2 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom.