Materials Data on Cs4U(Ge2O5)4 by Materials Project
Cs4U(Ge2O5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.64 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.19–2.27 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with three GeO4 tetrahedra and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.81–1.92 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one U4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Ge4+ atoms.