Materials Data on NaMo2P2O9 by Materials Project

Abstract

NaMo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six MoO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Na–O bond distances ranging from 2.46–2.86 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NaO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mo–O bond distances ranging from 1.95–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are four shorter (2.15 Å) and two longer (2.17 Å) Mo–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 corners with five MoO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There is three shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NaO6 octahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.50+ and one P5+ atom.