Materials Data on NaMo3P3O13 by Materials Project

Abstract

NaMo3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.86 Å. There are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one MoO5 square pyramid, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–O bond distances ranging from 1.92–2.20 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are three 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 MoO6 octahedra and corners with three equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra and a cornercorner with one MoO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one MoO5 square pyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.33+, and one P5+ atom.