Materials Data on BaCuSF by Materials Project

Abstract

BaCuSF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Ba–S bond lengths are 3.33 Å. All Ba–F bond lengths are 2.64 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.44 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.