DOI: 10.17188/1705041
title: Materials Data on Fe2Mo4O7 by Materials Project

description: Fe2Mo4O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.15 Å) Mo–O bond lengths. In the second Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.15 Å. In the third Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.22 Å. In the fourth Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.22 Å. In the fifth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the sixth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the seventh Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the eighth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.11 Å) and three longer (2.17 Å) Mo–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mo2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mo2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo2+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms.