DOI: 10.17188/1285833
title: Materials Data on LiMnPO4 by Materials Project

description: LiMnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.70 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.62 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.