Materials Data on Li4Co5CuO12 by Materials Project

Abstract

Li4Co5CuO12 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are five inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent CuO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent CuO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with six CoO6 octahedra. There is two shorter (1.90 Å) and four longer (2.00 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co3 trigonal bipyramids and edges with five OLi2Co2Cu trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co2Cu trigonal bipyramids and edges with five OLi2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co3 trigonal bipyramids and edges with five OLi2Co2Cu trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.60+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.60+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with five OLi2Co2Cu trigonal bipyramids and edges with five OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.60+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded to two Li1+, two Co+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Co2Cu trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.60+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.60+ atoms.