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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DyFeO3DyO2MoO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two molybdenum (iv)oxide molecules; two DyO2 ribbons oriented in the (1, 0, 0) direction; and one DyFeO3 framework. In each DyO2 ribbon, Dy3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 1.75–8.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ atoms. In the DyFeO3 framework, there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 1.63 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 1.59 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.33–2.68 Å. In the second Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Dy3+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one Fe2+ atom.