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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 NaMo3O11 by Materials Project

(NaMo3O10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one NaMo3O10 framework. In the NaMo3O10 framework, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Mo2O3)2 by Materials Project

NaMo4O6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 3.05 Å. There are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Mo–O bond lengths. In the second Mo+2.75+ site, Mo+2.75+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.15 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMoO2 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 Na4MoO5 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 Na3MoO4 by Materials Project

Na3MoO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra.

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 rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.

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↗