Materials Data on LiFePHO5 by Materials Project

Abstract

LiFePO4(OH) 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 to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 2.00–2.35 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 1.99–2.74 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.99–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–53°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–52°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–53°. All P–O bond lengths are 1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–53°. All P–O bond lengths are 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Fe3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Fe3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Fe3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Fe3+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom.