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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3MnP2 by Materials Project

Li3MnP2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent MnP4 tetrahedra, and edges with four equivalent LiP4 tetrahedra. All Li–P bond lengths are 2.56 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with eight LiP4 tetrahedra, corners with eight equivalent MnP4 tetrahedra, and edges with six LiP4 tetrahedra. All Li–P bond lengths are 2.56 Å. In the third Li1+ site, Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with sixteen LiP4 tetrahedra, edges with two equivalent LiP4 tetrahedra, and edges with four equivalent MnP4 tetrahedra. All Li–P bond lengths are 2.31 Å. Mn2+ is bonded to four equivalent P+2.50- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve LiP4 tetrahedra, and edges with six LiP4 tetrahedra. All Mn–P bond lengths are 2.31 Å. P+2.50- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnP2(O3F2)2 by Materials Project

Li3MnP2(O3F2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. There are a spread of Li–F bond distances ranging from 1.91–2.51 Å. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with four equivalent PO3F tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.04 Å) and two longer (2.32 Å) Li–O bond lengths. Both Li–F bond lengths are 2.12 Å. Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO3F tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (1.95 Å) and two longer (2.22 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.90 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent LiO4F2 octahedra and corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.50–1.55 Å. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnP2 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 Li3MnP2 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↗