Materials Data on KGaPO4F by Materials Project

Abstract

KGaPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. There are one shorter (2.65 Å) and one longer (2.96 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. There are one shorter (2.67 Å) and one longer (3.07 Å) K–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- and two F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) Ga–F bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- and two F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Ga–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, 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 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, 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 44–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ga3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ga3+ atoms.