U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMoP2O7 by Materials Project
Abstract
LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.50 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the secondmore »
- Publication Date:
- Other Number(s):
- mp-32045
- 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; Li-Mo-O-P; LiMoP2O7; crystal structure
- OSTI Identifier:
- 1206068
- DOI:
- https://doi.org/10.17188/1206068
Citation Formats
Materials Data on LiMoP2O7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1206068.
Materials Data on LiMoP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1206068
2017.
"Materials Data on LiMoP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1206068. https://www.osti.gov/servlets/purl/1206068. Pub date:Tue Jul 18 04:00:00 UTC 2017
@article{osti_1206068,
title = {Materials Data on LiMoP2O7 by Materials Project},
abstractNote = {LiMoP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.50 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mo3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom.},
doi = {10.17188/1206068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}