U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLiMgPO4F by Materials Project
Abstract
NaLiMgPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. There are one shorter (2.52 Å) and one longer (2.67 Å) Na–F bond lengths. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent MgO4F2 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. The Li–F bond length is 1.94 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent LiO3F tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are one shorter (2.02 Å) and one longer (2.08 Å) Mg–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra and corners with three equivalent LiO3F tetrahedra. The corner-sharingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196828
- 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; NaLiMgPO4F; F-Li-Mg-Na-O-P
- OSTI Identifier:
- 1728247
- DOI:
- https://doi.org/10.17188/1728247
Citation Formats
The Materials Project. Materials Data on NaLiMgPO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728247.
The Materials Project. Materials Data on NaLiMgPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1728247
The Materials Project. 2020.
"Materials Data on NaLiMgPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1728247. https://www.osti.gov/servlets/purl/1728247. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728247,
title = {Materials Data on NaLiMgPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NaLiMgPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. There are one shorter (2.52 Å) and one longer (2.67 Å) Na–F bond lengths. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent MgO4F2 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. The Li–F bond length is 1.94 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent LiO3F tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are one shorter (2.02 Å) and one longer (2.08 Å) Mg–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra and corners with three equivalent LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mg2+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Li1+, and two equivalent Mg2+ atoms.},
doi = {10.17188/1728247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}