U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiGaPO4F by Materials Project
Abstract
LiGaPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.73 Å. The Li–F bond length is 1.91 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.93 Å) and two longer (1.98 Å) Ga–O bond length. Both Ga–F bond lengths are 1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ga–O bond lengths are 1.96 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210869
- 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; LiGaPO4F; F-Ga-Li-O-P
- OSTI Identifier:
- 1705825
- DOI:
- https://doi.org/10.17188/1705825
Citation Formats
The Materials Project. Materials Data on LiGaPO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705825.
The Materials Project. Materials Data on LiGaPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1705825
The Materials Project. 2020.
"Materials Data on LiGaPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1705825. https://www.osti.gov/servlets/purl/1705825. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705825,
title = {Materials Data on LiGaPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {LiGaPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.73 Å. The Li–F bond length is 1.91 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.93 Å) and two longer (1.98 Å) Ga–O bond length. Both Ga–F bond lengths are 1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ga–O bond lengths are 1.96 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ga3+, and one P5+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms.},
doi = {10.17188/1705825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}