Materials Data on CsLi5Mn(P2O7)2 by Materials Project

Abstract

CsLi5Mn(P2O7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent CsO12 cuboctahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO4 tetrahedra, and edges with eight PO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.20–3.72 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CsO12 cuboctahedra, corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one CsO12 cuboctahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CsO12 cuboctahedra, corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.53 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one CsO12 cuboctahedra. There are two shorter (2.19 Å) and four longer (2.26 Å) Mn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with two equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.65 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, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with two equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two equivalent Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Li1+, and one P5+ atom.