Materials Data on CaU2(PO2)2 by Materials Project

Abstract

CaU2(PO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.12 Å. U6+ is bonded in a linear geometry to four equivalent P3- and two O2- atoms. All U–P bond lengths are 2.84 Å. There is one shorter (1.83 Å) and one longer (1.90 Å) U–O bond length. P3- is bonded in a rectangular see-saw-like geometry to four equivalent U6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ca2+ and one U6+ atom.