Search NASA⌕ Search

SEARCH · Search NASA

Results for “Cu-Li-N”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li47Cu7N18 by Materials Project

Li47Cu7N18 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Li–N bond length. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.91 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the eighth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li49Cu8N19 by Materials Project

Li49Cu8N19 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.88 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.89 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.87 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the eighth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å. In the tenth N3- site, N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with two NLi7Cu hexagonal bipyramids and edges with six equivalent NLi8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Cu2N3 by Materials Project

Li7Cu2N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.87 Å. Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. The N–Li bond length is 1.87 Å. The N–Cu bond length is 1.85 Å. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li3CuN2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li8CuN3 by Materials Project

Li8CuN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.09 Å) and two longer (2.12 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Li–N bond length. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with two equivalent NLi7Cu hexagonal bipyramids and edges with six NLi8 hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li2CuN by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuN by Materials Project

LiCuN crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.97 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.03 Å. N3- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing NLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li3CuN2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuN)3 by Materials Project

Li(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form corner-sharing LiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–N bond lengths are 2.02 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.02 Å. N3- is bonded to two equivalent Li1+ and four equivalent Cu+2.67+ atoms to form a mixture of edge and corner-sharing NLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗