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Materials Data on TmSbO4 by Materials Project

TmSbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.89 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.60 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 42–50°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 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 42–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tm3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Tm3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on TmSbO4 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↗