Materials Data on ThCuPO by Materials Project

Abstract

ThCuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Th–P bond lengths are 3.08 Å. All Th–O bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.41 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.