Materials Data on Li3Fe2P2(CO7)2 by Materials Project

Abstract

Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first 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 1.98–2.17 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.19 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.26 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a distorted trigonal pyramidal geometry to two Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom.