Materials Data on K3NaP2(O3F)2 by Materials Project

Abstract

K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine equivalent O2- and one F1- atom. There are six shorter (2.94 Å) and three longer (3.20 Å) K–O bond lengths. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.91 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to three equivalent O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. F1- is bonded in a distorted linear geometry to one K1+ and one P5+ atom.