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DOE OSTI2020

Materials Data on Zn2Mo3O8 by Materials Project

Zn2Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.10 Å) and three longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded to three equivalent Mo4+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnMo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Mo4+ and two Zn2+ atoms to form distorted OZn2Mo2 tetrahedra that share corners with two equivalent OZn2Mo2 tetrahedra, a cornercorner with one OZnMo3 trigonal pyramid, edges with two equivalent OZn2Mo2 tetrahedra, and an edgeedge with one OZnMo3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Mo3O8 by Materials Project

Zn2Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 six equivalent ZnO4 tetrahedra and edges with four equivalent MoO6 octahedra. There are four shorter (2.05 Å) and two longer (2.16 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.04–2.17 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mo4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(Mo3O8)2 by Materials Project

Zn(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–O bond distances ranging from 1.94–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.13 Å) and three longer (2.22 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo5+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(MoO2)4 by Materials Project

Zn(MoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ 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 50–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ 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 50–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the third Mo+3.50+ site, Mo+3.50+ 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 50–52°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the fourth Mo+3.50+ site, Mo+3.50+ 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 50–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.19 Å. Zn2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+3.50+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Mo+3.50+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(MoO2)2 by Materials Project

Zn(MoO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MoO6 octahedra. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.05 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mo3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnMo2O5 by Materials Project

ZnMo2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2O5 sheet oriented in the (0, 1, 0) direction and two zinc molecules. In the Mo2O5 sheet, there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.07 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnMoO4 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 Zn(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 ZnMoO4 by Materials Project

ZnMoO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Mo–O bond distances ranging from 1.81–2.18 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Zn–O bond distances ranging from 2.04–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗