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Materials Data on DySbO4 by Materials Project

DySbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.69 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.59 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Sb5+ atom to form distorted edge-sharing ODy3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on DySbO4 by Materials Project

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

36 MATERIALS SCIENCE↗