U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCu(PO3)3 by Materials Project
Abstract
LiCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.51 Å) andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-12185
- 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; LiCu(PO3)3; Cu-Li-O-P
- OSTI Identifier:
- 1188643
- DOI:
- https://doi.org/10.17188/1188643
Citation Formats
The Materials Project. Materials Data on LiCu(PO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188643.
The Materials Project. Materials Data on LiCu(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1188643
The Materials Project. 2020.
"Materials Data on LiCu(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1188643. https://www.osti.gov/servlets/purl/1188643. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1188643,
title = {Materials Data on LiCu(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1188643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}