Materials Data on LiGa3P2O11F3 by Materials Project

Abstract

LiGa3P2O11F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with two GaO4F2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ga–O bond distances ranging from 1.90–2.02 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Ga–F bond length. In the second Ga site, Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with three GaO4F2 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ga–O bond distances ranging from 1.92–2.01 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Ga–F bond length. In the third Ga site, Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with three GaO4F2 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Ga–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li and two Ga atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ga atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Li and one Ga atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Ga atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Ga atoms.