Materials Data on LiGaPO4F by Materials Project

Abstract

LiGaPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.73 Å. The Li–F bond length is 1.91 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.93 Å) and two longer (1.98 Å) Ga–O bond length. Both Ga–F bond lengths are 1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ga–O bond lengths are 1.96 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ga3+, and one P5+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms.