U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3MgPCO7 by Materials Project
Abstract
Li3MgCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.03–2.51 Å. Mg2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772750
- 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; Li3MgPCO7; C-Li-Mg-O-P
- OSTI Identifier:
- 1301460
- DOI:
- https://doi.org/10.17188/1301460
Citation Formats
The Materials Project. Materials Data on Li3MgPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301460.
The Materials Project. Materials Data on Li3MgPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1301460
The Materials Project. 2020.
"Materials Data on Li3MgPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1301460. https://www.osti.gov/servlets/purl/1301460. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1301460,
title = {Materials Data on Li3MgPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MgCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.03–2.51 Å. Mg2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and one P5+ atom to form distorted corner-sharing OLi2MgP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mg2+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with two equivalent OLi3P tetrahedra and corners with two equivalent OLi2MgP trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one P5+ atom.},
doi = {10.17188/1301460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}