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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
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
MoOPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.75–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom.
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
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
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
Mo2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There is five shorter (1.98 Å) and one longer (1.99 Å) Mo–O bond length. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom.
(MoO2)2P2O7 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one (MoO2)2P2O7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. There are two 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. The corner-sharing octahedral tilt angles are 16°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.