Materials Data on Li9FeCo12(PO4)12 by Materials Project

Abstract

Li9FeCo12(PO4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.36 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.89 Å) and two longer (1.93 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Li–O bond lengths. Fe is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.83 Å) and two longer (2.07 Å) Fe–O bond length. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to one P and three O atoms. The Co–P bond length is 2.19 Å. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co site, Co is bonded to five O atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.74–2.16 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one P and four O atoms. The Co–P bond length is 2.24 Å. There are a spread of Co–O bond distances ranging from 1.87–2.35 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one PO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the fifth Co site, Co is bonded to four O atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. In the sixth Co site, Co is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Co–O bond distances ranging from 1.90–2.56 Å. There are six inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one Co and three O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to five O atoms to form PO5 trigonal bipyramids that share a cornercorner with one CoO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.83 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one PO5 trigonal bipyramid, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one Co and three O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.56–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Co atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two P atoms. In the twelfth O site, O is bonded in an L-shaped geometry to two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Co and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li and two P atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Co atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.44 Å. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Co, and one P atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one O atom. In the twenty-first O site, O is bonded in a tetrahedral geometry to two Li and two Co atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Co atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Co and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom.