Materials Data on NaMo6O17 by Materials Project

Abstract

NaMo6O17 crystallizes in the monoclinic P2_1/m 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 2.26–2.53 Å. There are six inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.11 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mo–O bond distances ranging from 1.75–1.81 Å. In the fifth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the sixth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms.