Materials Data on Li4Ni8O9F7 by Materials Project

Abstract

Li4Ni8O9F7 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are one shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are one shorter (1.97 Å) and one longer (2.05 Å) Li–O bond lengths. Both Li–F bond lengths are 1.89 Å. In the fourth Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with twelve NiO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are one shorter (1.97 Å) and one longer (2.03 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. There are eight inequivalent Ni+2.62+ sites. In the first Ni+2.62+ site, Ni+2.62+ is bonded to five O2- and one F1- atom to form NiO5F octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. The Ni–F bond length is 2.30 Å. In the second Ni+2.62+ site, Ni+2.62+ is bonded to three O2- and three F1- atoms to form NiO3F3 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.93 Å. There are a spread of Ni–F bond distances ranging from 1.99–2.09 Å. In the third Ni+2.62+ site, Ni+2.62+ is bonded to two O2- and four F1- atoms to form NiO2F4 octahedra that share corners with six LiO2F2 tetrahedra and edges with six NiO5F octahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.04–2.06 Å. In the fourth Ni+2.62+ site, Ni+2.62+ is bonded to three O2- and three F1- atoms to form NiO3F3 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO5F octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.01 Å. There are a spread of Ni–F bond distances ranging from 2.06–2.08 Å. In the fifth Ni+2.62+ site, Ni+2.62+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO2F4 octahedra. All Ni–O bond lengths are 1.89 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Ni–F bond lengths. In the sixth Ni+2.62+ site, Ni+2.62+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO5F octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.90 Å. There are one shorter (2.16 Å) and one longer (2.21 Å) Ni–F bond lengths. In the seventh Ni+2.62+ site, Ni+2.62+ is bonded to two O2- and four F1- atoms to form NiO2F4 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. Both Ni–O bond lengths are 1.99 Å. There are a spread of Ni–F bond distances ranging from 2.04–2.06 Å. In the eighth Ni+2.62+ site, Ni+2.62+ is bonded to four O2- and two F1- atoms to form NiO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six NiO4F2 octahedra. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. There are one shorter (2.20 Å) and one longer (2.23 Å) Ni–F bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of edge and corner-sharing OLiNi3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of edge and corner-sharing OLiNi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of edge and corner-sharing OLiNi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Li1+ and three Ni+2.62+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the sixth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+2.62+ atoms.