Materials Data on Gd2US5 by Materials Project

Abstract

UGd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.66–2.86 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.01 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent U4+ and two equivalent Gd3+ atoms. In the second S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4U trigonal bipyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of face, edge, and corner-sharing SGd4U square pyramids. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd4U square pyramids.