Materials Data on Cs3U2Ge2O11 by Materials Project
Cs3U2Ge2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.50 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.74 Å. There are three inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two UO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of U–O bond distances ranging from 2.02–2.26 Å. In the second U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.89–2.29 Å. In the third U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.87–2.27 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is three shorter (1.77 Å) and one longer (1.81 Å) Ge–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U+5.50+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one U+5.50+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one U+5.50+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one U+5.50+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two U+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one U+5.50+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U+5.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U+5.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U+5.50+, and one Ge4+ atom.