U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr(MoO2)6 by Materials Project
Abstract
Pr(MoO2)6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 2.45 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–O bond distances ranging from 2.06–2.23 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Pr3+ and three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.50+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-561129
- 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; Pr(MoO2)6; Mo-O-Pr
- OSTI Identifier:
- 1271829
- DOI:
- https://doi.org/10.17188/1271829
Citation Formats
The Materials Project. Materials Data on Pr(MoO2)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271829.
The Materials Project. Materials Data on Pr(MoO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1271829
The Materials Project. 2020.
"Materials Data on Pr(MoO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1271829. https://www.osti.gov/servlets/purl/1271829. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271829,
title = {Materials Data on Pr(MoO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr(MoO2)6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 2.45 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–O bond distances ranging from 2.06–2.23 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Pr3+ and three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.50+ atoms.},
doi = {10.17188/1271829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}