Materials Data on Li4CrFe3Sn2(PO4)6 by Materials Project

Abstract

Li4CrFe3Sn2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.98–2.45 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the third 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 1.96–2.14 Å. In the fourth 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 1.93–2.25 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.50 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.36 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.23 Å) and one longer (2.25 Å) Sn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.33+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.33+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.33+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.33+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.33+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe+2.33+, one Sn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe+2.33+, one Sn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Fe+2.33+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra.