Materials Data on LiFe(PO3)3 by Materials Project
LiFe(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.