Materials Data on K3Pu(H3O4)2 by Materials Project
K3Pu(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.88–2.28 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pu7+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Pu7+, and one H1+ atom.