Materials Data on FeTeO5 by Materials Project
FeTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 three equivalent TeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe site, Fe is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form TeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Te–O bond distances ranging from 1.86–2.01 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Fe and two Te atoms. In the second O site, O is bonded in a water-like geometry to one Fe and one Te atom. In the third O site, O is bonded in a water-like geometry to one Te and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Te atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Fe and two O atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Fe and two equivalent Te atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Te atom.