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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMnP by Materials Project

LiMnP is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent MnP4 tetrahedra, edges with two equivalent MnP4 tetrahedra, and edges with four equivalent LiP4 tetrahedra. All Li–P bond lengths are 2.51 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve equivalent LiP4 tetrahedra, edges with two equivalent LiP4 tetrahedra, and edges with four equivalent MnP4 tetrahedra. All Mn–P bond lengths are 2.28 Å. P3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnP(H6O5)2 by Materials Project

LiMnP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.35 Å) Li–O bond lengths. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.27 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 trigonal pyramids.

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↗