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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr(WO4)2 by Materials Project

ZrW2O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.07 Å) and three longer (2.15 Å) Zr–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three equivalent ZrO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.75–2.34 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There is one shorter (1.78 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a linear 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 W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrW2O11 by Materials Project

ZrW2O11 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.23 Å. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Zr and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zr and two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9W4O3 by Materials Project

Zr9W4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Zr–W bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.26 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Zr–W bond distances ranging from 3.07–3.17 Å. Both Zr–O bond lengths are 2.36 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Zr and six equivalent W atoms to form WZr6W6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with two equivalent WZr6W6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with two equivalent WZr6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(WO4)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↗