U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr(MoO4)2 by Materials Project
Abstract
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. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. 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 11–29°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 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.
- Publication Date:
- Other Number(s):
- mp-1095622
- 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; Mo-O-Zr; Zr(MoO4)2; crystal structure
- OSTI Identifier:
- 1750969
- DOI:
- https://doi.org/10.17188/1750969
Citation Formats
Materials Data on Zr(MoO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1750969.
Materials Data on Zr(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1750969
2020.
"Materials Data on Zr(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1750969. https://www.osti.gov/servlets/purl/1750969. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1750969,
title = {Materials Data on Zr(MoO4)2 by Materials Project},
abstractNote = {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. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. 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 11–29°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 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.},
doi = {10.17188/1750969},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}