Materials Data on U2TiS5 by Materials Project

Abstract

U2TiS5 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 2.77–2.93 Å. Ti4+ is bonded to seven S2- atoms to form distorted edge-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.45–2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Ti4+ atoms to form distorted SU2Ti2 trigonal pyramids that share corners with four equivalent SU4Ti square pyramids, corners with four SU4Ti trigonal bipyramids, corners with six equivalent SU2Ti2 trigonal pyramids, an edgeedge with one SU4Ti square pyramid, edges with four SU4Ti trigonal bipyramids, and an edgeedge with one SU2Ti2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent U3+ and one Ti4+ atom to form distorted SU4Ti trigonal bipyramids that share corners with five equivalent SU4Ti square pyramids, corners with five SU4Ti trigonal bipyramids, corners with four equivalent SU2Ti2 trigonal pyramids, edges with two equivalent SU4Ti square pyramids, edges with four equivalent SU4Ti trigonal bipyramids, and edges with four equivalent SU2Ti2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent U3+ and one Ti4+ atom to form SU4Ti square pyramids that share corners with nine SU4Ti trigonal bipyramids, corners with eight equivalent SU2Ti2 trigonal pyramids, edges with two equivalent SU4Ti square pyramids, edges with three SU4Ti trigonal bipyramids, edges with two equivalent SU2Ti2 trigonal pyramids, and a faceface with one SU4Ti trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent U3+ and one Ti4+ atom to form distorted SU4Ti trigonal bipyramids that share corners with four equivalent SU4Ti square pyramids, corners with five SU4Ti trigonal bipyramids, corners with four equivalent SU2Ti2 trigonal pyramids, an edgeedge with one SU4Ti square pyramid, edges with four equivalent SU4Ti trigonal bipyramids, edges with four equivalent SU2Ti2 trigonal pyramids, and a faceface with one SU4Ti square pyramid.