Materials Data on NaCa(PO2)3 by Materials Project

Abstract

NaCa(PO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent CaO6 octahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with three equivalent NaO6 octahedra. All Ca–O bond lengths are 2.37 Å. P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom.