Materials Data on LiSi3BiO8 by Materials Project

Abstract

LiSi3BiO8 crystallizes in the triclinic P1 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 distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.78 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Si4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom.