Materials Data on ScTeO3F by Materials Project

ScTeO3F crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing ScO2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Sc–O bond lengths are 2.08 Å. There are two shorter (2.05 Å) and two longer (2.10 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.20 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Te4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms.