DOI: 10.17188/1290887
title: Materials Data on LiSi2(BiO3)3 by Materials Project

description: LiSi2(BiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, corners with three SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.03–2.74 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 LiO6 octahedra, corners with three equivalent BiO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.14–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.01 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form distorted edge-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms.