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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn2W3O8 by Materials Project

W3Zn2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent WO6 octahedra. There are four shorter (2.07 Å) and two longer (2.22 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.01–2.14 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2W3O8 by Materials Project

W3Zn2O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent ZnO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent WO6 octahedra, corners with three equivalent ZnO4 trigonal pyramids, and edges with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.06 Å) and three longer (2.33 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.01 Å) and one longer (2.15 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the second O2- site, O2- is bonded to two equivalent W4+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded to three equivalent W4+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnW3 tetrahedra.

36 MATERIALS SCIENCE↗