Materials Data on KLa(PO3)4 by Materials Project

Abstract

KLa(PO3)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are two shorter (2.35 Å) and four longer (2.45 Å) La–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LaO6 pentagonal pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one La3+, and one P5+ atom.