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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuP by Materials Project

Li2CuP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing LiP4 tetrahedra. There are one shorter (2.58 Å) and three longer (2.65 Å) Li–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. P3- is bonded in a 11-coordinate geometry to eight equivalent Li1+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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↗