Materials Data on LaThUS5 by Materials Project

Abstract

UThLaS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ 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 2.68–2.92 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent La3+ atoms to form distorted SLa2U2 tetrahedra that share corners with six SLa2Th2U square pyramids, corners with six SLa2U2 tetrahedra, corners with two equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SLa2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SLa2Th2U square pyramids, corners with six SLa2U2 tetrahedra, corners with two equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, an edgeedge with one SLa2U2 tetrahedra, and edges with two equivalent SLa2Th2U trigonal bipyramids. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form distorted SLa2Th2U square pyramids that share corners with eight SLa2Th2U square pyramids, corners with four SLa2U2 tetrahedra, a cornercorner with one SLa2Th2U trigonal bipyramid, an edgeedge with one SLa2Th2U square pyramid, edges with four STh2U2 tetrahedra, edges with four equivalent SLa2Th2U trigonal bipyramids, and a faceface with one SLa2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form distorted SLa2Th2U trigonal bipyramids that share corners with six SLa2Th2U square pyramids, corners with four SLa2U2 tetrahedra, corners with four equivalent SLa2Th2U trigonal bipyramids, edges with six SLa2Th2U square pyramids, and edges with four STh2U2 tetrahedra. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent La3+ atoms to form SLa2Th2U square pyramids that share corners with four equivalent SLa2Th2U square pyramids, corners with eight STh2U2 tetrahedra, corners with five equivalent SLa2Th2U trigonal bipyramids, edges with three SLa2Th2U square pyramids, edges with two SLa2U2 tetrahedra, edges with two equivalent SLa2Th2U trigonal bipyramids, and a faceface with one SLa2Th2U square pyramid.