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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
MoO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. In the second Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a linear geometry to two Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent O atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent O atoms.
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
Mo13O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Mo+5.08+ sites. In the first Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 1.82–2.23 Å. In the second Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mo–O bond distances ranging from 1.90–2.18 Å. In the third Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.18 Å. In the fourth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.19 Å. In the fifth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mo–O bond distances ranging from 1.78–2.19 Å. In the sixth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. In the seventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.17 Å. In the eighth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. In the ninth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Mo–O bond distances ranging from 1.80–2.21 Å. In the tenth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the eleventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.10 Å. In the twelfth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the thirteenth Mo+5.08+ site, Mo+5.08+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Mo–O bond lengths are 1.79 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.08+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms.
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
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
MoO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one MoO4 sheet oriented in the (0, 1, 0) direction. In the MoO4 sheet, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.76–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom.
Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.27 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms.