Materials Data on LiFeAsCO7 by Materials Project
LiFeCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent AsO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, and a faceface with one LiO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one C atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one As atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.