DOI: 10.17188/1655060
title: Materials Data on LiMn4(PO4)3 by Materials Project

description: LiMn4(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–80°. There are a spread of Li–O bond distances ranging from 2.25–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–80°. There are a spread of Li–O bond distances ranging from 2.24–2.32 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All P–O bond lengths are 1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom.