Materials Data on Li5Ti3V2(PO4)6 by Materials Project

Abstract

Li5Ti3V2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 1.97–2.37 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 2.10–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.77 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.76 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.32 Å. There are three inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the third Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are a spread of V–O bond distances ranging from 2.18–2.23 Å. In the second V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are a spread of V–O bond distances ranging from 2.18–2.27 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 Li1+, one Ti+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+2.67+, one V+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+2.67+, one V+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form distorted corner-sharing OLiTiVP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiTiVP trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiTiVP trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiTiVP trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+2.67+, and one P5+ atom.