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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(CuP)2 by Materials Project

LiCu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P2- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.95 Å. Cu+1.50+ is bonded to four equivalent P2- atoms to form CuP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.34 Å. P2- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Cu+1.50+, and one P2- atom. The P–P bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Prospects for Employing Lithium Copper Phosphates as High-Voltage Li-Ion Cathodes

Three compositions of lithium copper phosphates: Li 2 CuPO 4 , Li 2 Cu 5 (PO 4 ) 4 , and Li 2 CuP 2 O 7 have been studied as potential high-voltage cathode materials for Li-ion batteries, following computational predictions of high operating voltages. An assisted-microwave preparation of Li 2 CuPO 4 , which is otherwise difficult to prepare in nearly pure form, has been developed. The electrochemical performance of all three compounds has been investigated. Additionally, the cyclability of these materials is found to be poor due to structural changes, irreversible reduction to metallic copper at potentials as high as 2.5 V, and the possibility of dissolution into the electrolyte. Some general understanding in regard to the use of Cu compounds in redox electrodes is presented.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on LiTb(CuP)2 by Materials Project

LiTb(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent TbP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.78 Å. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent TbP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Tb–P bond lengths are 2.88 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.35 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Tb3+, and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm(CuP)2 by Materials Project

LiSm(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent SmP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent SmP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.55 Å. All Li–P bond lengths are 2.79 Å. Sm3+ is bonded to six equivalent P3- atoms to form SmP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent SmP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Sm–P bond lengths are 2.92 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.37 Å) and one longer (2.61 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Sm3+, and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY(CuP)2 by Materials Project

LiY(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent YP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent YP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.55 Å. All Li–P bond lengths are 2.78 Å. Y3+ is bonded to six equivalent P3- atoms to form YP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent YP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Y–P bond lengths are 2.87 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.34 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Y3+, and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb(CuP)2 by Materials Project

LiYb(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent YbP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent YbP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.54 Å. All Li–P bond lengths are 2.75 Å. Yb3+ is bonded to six equivalent P3- atoms to form YbP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent YbP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Yb–P bond lengths are 2.92 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.34 Å) and one longer (2.59 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Yb3+, and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCe(CuP)2 by Materials Project

LiCe(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent CeP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent CeP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.79 Å. Ce3+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent CeP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Ce–P bond lengths are 2.94 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.37 Å) and one longer (2.64 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Ce3+, and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Two-Step Forecast of Geomagnetic Storm Using Coronal Mass Ejection and Solar Wind Condition

To forecast geomagnetic storms, we had examined initially observed parameters of coronal mass ejections (CMEs) and introduced an empirical storm forecast model in a previous study. Now we suggest a two-step forecast considering not only CME parameters observed in the solar vicinity but also solar wind conditions near Earth to improve the forecast capability. We consider the empirical solar wind criteria derived in this study (Bz ≤ −5 nT or Ey ≥ 3 mV/m for t ≥ 2 h for moderate storms with minimum Dst less than −50 nT) (i.e. Magnetic Field Magnitude, B (sub z) less than or equal to -5 nanoTeslas or duskward Electrical Field, E (sub y) greater than or equal to 3 millivolts per meter for time greater than or equal to 2 hours for moderate storms with Minimum Disturbance Storm Time, Dst less than -50 nanoTeslas) and a Dst model developed by Temerin and Li (2002, 2006) (TL [i.e. Temerin Li] model). Using 55 CME-Dst pairs during 1997 to 2003, our solar wind criteria produce slightly better forecasts for 31 storm events (90 percent) than the forecasts based on the TL model (87 percent). However, the latter produces better forecasts for 24 nonstorm events (88 percent), while the former correctly forecasts only 71 percent of them. We then performed the two-step forecast. The results are as follows: (i) for 15 events that are incorrectly forecasted using CME parameters, 12 cases (80 percent) can be properly predicted based on solar wind conditions; (ii) if we forecast a storm when both CME and solar wind conditions are satisfied (∩, i.e. cap operator - the intersection set that is comprised of all the elements that are common to both), the critical success index becomes higher than that from the forecast using CME parameters alone, however, only 25 storm events (81 percent) are correctly forecasted; and (iii) if we forecast a storm when either set of these conditions is satisfied (∪, i.e. cup operator - the union set that is comprised of all the elements of either or both), all geomagnetic storms are correctly forecasted.

geomagnetic storm forecast↗