Materials Data on ZrU2S5 by Materials Project

Abstract

U2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.80–2.95 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Zr4+ atoms to form distorted SZr2U2 trigonal pyramids that share corners with six SZrU4 square pyramids, corners with two equivalent SZrU4 trigonal bipyramids, corners with six equivalent SZr2U2 trigonal pyramids, edges with three SZrU4 square pyramids, edges with two equivalent SZrU4 trigonal bipyramids, and an edgeedge with one SZr2U2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent U3+ and one Zr4+ atom to form distorted SZrU4 trigonal bipyramids that share corners with six SZrU4 square pyramids, corners with four equivalent SZrU4 trigonal bipyramids, corners with four equivalent SZr2U2 trigonal pyramids, edges with six SZrU4 square pyramids, and edges with four equivalent SZr2U2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent U3+ and one Zr4+ atom to form SZrU4 square pyramids that share corners with four equivalent SZrU4 square pyramids, corners with five equivalent SZrU4 trigonal bipyramids, corners with eight equivalent SZr2U2 trigonal pyramids, edges with three SZrU4 square pyramids, edges with two equivalent SZrU4 trigonal bipyramids, edges with two equivalent SZr2U2 trigonal pyramids, and a faceface with one SZrU4 square pyramid. In the fourth S2- site, S2- is bonded to four equivalent U3+ and one Zr4+ atom to form distorted SZrU4 square pyramids that share corners with eight SZrU4 square pyramids, a cornercorner with one SZrU4 trigonal bipyramid, corners with four equivalent SZr2U2 trigonal pyramids, an edgeedge with one SZrU4 square pyramid, edges with four equivalent SZrU4 trigonal bipyramids, edges with four equivalent SZr2U2 trigonal pyramids, and a faceface with one SZrU4 square pyramid.