U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn2W3O8 by Materials Project
Abstract
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-more »
- Publication Date:
- Other Number(s):
- mvc-8027
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; O-W-Zn; Zn2W3O8
- OSTI Identifier:
- 1322830
- DOI:
- https://doi.org/10.17188/1322830
Citation Formats
Materials Data on Zn2W3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1322830.
Materials Data on Zn2W3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1322830
2020.
"Materials Data on Zn2W3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1322830. https://www.osti.gov/servlets/purl/1322830. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1322830,
title = {Materials Data on Zn2W3O8 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1322830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}