Materials Data on Li4Si4Bi2O13 by Materials Project

Abstract

Li4Si4Bi2O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.97 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 2.06–2.79 Å. In the third 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 2.19–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.71 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three BiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three BiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three BiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three BiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are two 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 and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.44 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. 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 in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Si4+, and one Bi3+ atom.