U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf(MoO4)2 by Materials Project
Abstract
HfMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two HfMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.07 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Mo–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-687090
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Hf(MoO4)2; Hf-Mo-O
- OSTI Identifier:
- 1284414
- DOI:
- https://doi.org/10.17188/1284414
Citation Formats
The Materials Project. Materials Data on Hf(MoO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284414.
The Materials Project. Materials Data on Hf(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284414
The Materials Project. 2020.
"Materials Data on Hf(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284414. https://www.osti.gov/servlets/purl/1284414. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284414,
title = {Materials Data on Hf(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two HfMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.07 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Mo–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom.},
doi = {10.17188/1284414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}