Materials Data on CaU4O17 by Materials Project
(CaU4O16)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one CaU4O16 framework. In the CaU4O16 framework, Ca is bonded to five O atoms to form distorted CaO5 square pyramids that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.79 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.93 Å. In the third U site, U is bonded to six O atoms to form distorted UO6 octahedra that share a cornercorner with one CaO5 square pyramid and an edgeedge with one UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.35 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.87–2.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three U atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two U and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.