Materials Data on Li2Fe3(MoO4)3 by Materials Project
Li2Fe3(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. There are two inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Mo–O bond distances ranging from 1.82–1.87 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of Mo–O bond distances ranging from 1.84–1.93 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mo+4.67+, and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Mo+4.67+, and two equivalent Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mo+4.67+ atom.