Materials Data on Na2P4Pd3O14 by Materials Project

Abstract

Na2Pd3P4O14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pd2+, and one P5+ atom.