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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2MoO4 by Materials Project

Na2MoO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with six equivalent NaO6 octahedra. All Na–O bond lengths are 2.43 Å. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with twelve equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mo–O bond lengths are 1.80 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMoO3 by Materials Project

NaMoO3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.52–3.01 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Mo–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMoO3 by Materials Project

NaMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Na–O bond lengths are 2.79 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Na1+ and two equivalent Mo5+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mo2O5 by Materials Project

Na2Mo2O5 crystallizes in the orthorhombic Ima2 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 2.33–2.71 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.05 Å) and two longer (2.15 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mo4+ atoms to form distorted corner-sharing ONa2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO6 by Materials Project

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one ONa2MoO tetrahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Na, one Mo, and one O atom to form distorted ONa2MoO tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 70°. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two equivalent Na, one Mo, and one O atom.

36 MATERIALS SCIENCE↗