Materials Data on Li3Si2BiO7 by Materials Project

Abstract

Li3Si2BiO7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.90–2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one BiO6 pentagonal pyramid, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.90–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with six SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and faces with two BiO6 octahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.16 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 BiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–55°. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 49–56°. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, edges with three equivalent LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are three shorter (2.34 Å) and three longer (2.37 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three equivalent LiO4 trigonal pyramids, and a faceface with one LiO6 pentagonal pyramid. There are three shorter (2.34 Å) and three longer (2.36 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with six SiO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. There are three shorter (2.37 Å) and three longer (2.38 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.