Materials Data on K3UH5C5O12 by Materials Project

Abstract

(K3UC5H2O12)2(H2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen molecules and one K3UC5H2O12 framework. In the K3UC5H2O12 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.59–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.37 Å. In the third K1+ site, K1+ is bonded to one H1+ and three O2- atoms to form distorted KHO3 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and an edgeedge with one UO7 pentagonal bipyramid. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.66–2.69 Å. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one KHO3 tetrahedra and an edgeedge with one KHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.40+ site, C+2.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C+2.40+ site, C+2.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+2.40+ site, C+2.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+2.40+ site, C+2.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+2.40+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U4+, and one C+2.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one U4+, and one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one U4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C+2.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C+2.40+ atom.