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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiP5 by Materials Project

LiP5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six P+0.20- atoms. There are a spread of Li–P bond distances ranging from 2.54–3.14 Å. There are five inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to one Li1+ and three P+0.20- atoms. There are one shorter (2.23 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to one Li1+ and three P+0.20- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the third P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted corner-sharing PLiP3 trigonal pyramids. The P–P bond length is 2.19 Å. In the fourth P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted corner-sharing PLiP3 trigonal pyramids. The P–P bond length is 2.19 Å. In the fifth P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two P+0.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBeP by Materials Project

LiBeP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent BeP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent BeP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.58 Å) and four longer (2.67 Å) Li–P bond lengths. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with four equivalent BeP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent BeP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Be–P bond lengths are 2.23 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnP by Materials Project

LiMnP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent MnP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent MnP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.59 Å) and four longer (2.68 Å) Li–P bond lengths. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent MnP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Mn–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗