Materials Data on AcF3 by Materials Project

Abstract

AcF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac3+ is bonded to twelve F1- atoms to form AcF12 cuboctahedra that share corners with four equivalent AcF12 cuboctahedra, corners with eight equivalent FAc4F8 cuboctahedra, corners with sixteen equivalent FAc4F4 tetrahedra, edges with eight equivalent AcF12 cuboctahedra, edges with eight equivalent FAc4F4 tetrahedra, faces with four equivalent AcF12 cuboctahedra, and faces with six equivalent FAc4F8 cuboctahedra. There are eight shorter (2.64 Å) and four longer (2.83 Å) Ac–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ac3+ and four equivalent F1- atoms to form distorted FAc4F4 tetrahedra that share corners with eight equivalent AcF12 cuboctahedra, corners with eight equivalent FAc4F8 cuboctahedra, corners with eight equivalent FAc4F4 tetrahedra, edges with four equivalent AcF12 cuboctahedra, edges with four equivalent FAc4F8 cuboctahedra, edges with twelve equivalent FAc4F4 tetrahedra, and faces with six equivalent FAc4F4 tetrahedra. All F–F bond lengths are 2.64 Å. In the second F1- site, F1- is bonded to four equivalent Ac3+ and eight equivalent F1- atoms to form distorted FAc4F8 cuboctahedra that share corners with four equivalent FAc4F8 cuboctahedra, corners with eight equivalent AcF12 cuboctahedra, corners with sixteen equivalent FAc4F4 tetrahedra, edges with eight equivalent FAc4F8 cuboctahedra, edges with eight equivalent FAc4F4 tetrahedra, faces with four equivalent FAc4F8 cuboctahedra, and faces with six equivalent AcF12 cuboctahedra.