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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg2Mo3O8 by Materials Project

Mg2Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent MgO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.12 Å) and three longer (2.18 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.00 Å) and three longer (2.07 Å) Mg–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.03–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Mo4+ atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra, a cornercorner with one OMgMo3 trigonal pyramid, edges with two equivalent OMg2Mo2 tetrahedra, and an edgeedge with one OMgMo3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMgMo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo2O5 by Materials Project

MgMo2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MoO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.35 Å. There are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mo–O bond distances ranging from 1.83–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.97–2.21 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mo–O bond distances ranging from 1.96–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and a cornercorner with one OMgMo3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and edges with two equivalent OMgMo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form distorted OMgMo3 trigonal pyramids that share a cornercorner with one OMg2Mo2 tetrahedra, corners with two equivalent OMgMo3 trigonal pyramids, and edges with two equivalent OMg2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo3O7 by Materials Project

MgMo3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with seven MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.36 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with three equivalent MgO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and edges with three MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with four equivalent MoO5 trigonal bipyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.84–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo4+ atom. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMgMo3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MoO2)2 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 MgMoO3 by Materials Project

MgMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Mg–O bond lengths are 2.83 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.00 Å. O2- is bonded in a linear geometry to four equivalent Mg2+ and two equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MoO2)2 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 Mg4(MoO4)3 by Materials Project

Mg4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–2.52 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo+5.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom.

36 MATERIALS SCIENCE↗