Materials Data on ScOF by Materials Project

Abstract

ScOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sc–O bond lengths are 2.10 Å. All Sc–F bond lengths are 2.37 Å. O2- is bonded to four equivalent Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with four equivalent OSc4 tetrahedra, corners with twelve equivalent FSc4 tetrahedra, edges with two equivalent FSc4 tetrahedra, and edges with four equivalent OSc4 tetrahedra. F1- is bonded to four equivalent Sc3+ atoms to form distorted FSc4 tetrahedra that share corners with four equivalent FSc4 tetrahedra, corners with twelve equivalent OSc4 tetrahedra, edges with two equivalent OSc4 tetrahedra, and edges with four equivalent FSc4 tetrahedra.