Materials Data on CaFeAsF by Materials Project

Abstract

CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.21 Å. There are two shorter (2.36 Å) and two longer (2.37 Å) Ca–F bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.62 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.