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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr(MoO4)2 by Materials Project

ZrMo2O8 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.10 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(MoO4)2 by Materials Project

ZrMo2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.14 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is one shorter (1.72 Å) and three longer (1.83 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(MoO4)2 by Materials Project

ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mo–O bond distances ranging from 1.72–1.84 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and 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 bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(MoO4)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↗