Materials Data on Li7Mn4(P2O7)4 by Materials Project

Abstract

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.84–1.99 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.78 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.43 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.19 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.35 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.31 Å. There are sixteen 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, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second 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 two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third 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 two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth 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 two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh 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, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth 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 two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth 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 two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth 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, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh 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 two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–53°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth 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 two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth 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 two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth 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, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the t