Materials Data on U3Ag2(GeO8)2 by Materials Project

Abstract

U3Ag2(GeO8)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent AgO7 pentagonal bipyramids, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.86–2.52 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent AgO7 pentagonal bipyramids, corners with two equivalent GeO5 trigonal bipyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.86–2.40 Å. In the third U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.31 Å. Ag3+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with four UO7 pentagonal bipyramids and faces with two equivalent AgO7 pentagonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.52–2.75 Å. Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids, corners with two equivalent GeO5 trigonal bipyramids, and edges with two UO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.80–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Ag3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one O2- atom. The O–O bond length is 1.24 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U6+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag3+ atoms.