Materials Data on Li3Sb5(PO4)6 by Materials Project

Abstract

Li3Sb5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.97–2.23 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.83 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.50 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.80 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.76 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.83 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.