Materials Data on Li3SiSnBO7 by Materials Project

Abstract

Li3BSnSiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.99–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Sn4+, and one Si4+ atom to form distorted OLi2SiSn trigonal pyramids that share corners with two equivalent OLi3B tetrahedra, a cornercorner with one OLi2SiSn trigonal pyramid, and an edgeedge with one OLi2SiSn trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sn4+, and one Si4+ atom.