Materials Data on KAl2P2H8O12F by Materials Project

Abstract

KAl2P2H8O12F crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one KAl2P2H8O12F sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.30 Å. Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. The Al–F bond length is 1.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms.