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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on ZrMoWO8 by Materials Project

ZrWMoO8 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZrWMoO8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent MoO4 tetrahedra. All Zr–O bond lengths are 2.10 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.75 Å) and three longer (1.83 Å) W–O bond length. 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 four 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 single-bond geometry to one W6+ 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 linear geometry to one Zr4+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMoWO8 by Materials Project

ZrWMoO8 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.10 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.79–2.29 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗