Materials Data on SrU2S5 by Materials Project

Abstract

SrU2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted edge-sharing SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 2.80–2.98 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.65–3.02 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sr2+ and four equivalent U4+ atoms to form distorted SSrU4 square pyramids that share corners with eight SSrU4 square pyramids, corners with four equivalent SSr2U2 tetrahedra, an edgeedge with one SSrU4 square pyramid, edges with four equivalent SSr2U2 tetrahedra, and a faceface with one SSrU4 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent U4+ atoms. In the third S2- site, S2- is bonded to one Sr2+ and four equivalent U4+ atoms to form SSrU4 square pyramids that share corners with four equivalent SSrU4 square pyramids, corners with eight equivalent SSr2U2 tetrahedra, edges with three SSrU4 square pyramids, edges with two equivalent SSr2U2 tetrahedra, and a faceface with one SSrU4 square pyramid. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent U4+ atoms to form distorted SSr2U2 tetrahedra that share corners with six SSrU4 square pyramids, corners with six equivalent SSr2U2 tetrahedra, edges with three SSrU4 square pyramids, and an edgeedge with one SSr2U2 tetrahedra.