Materials Data on LaU2S5 by Materials Project

U2LaS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ 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 2.65–2.87 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.82–3.07 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.04 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U+3.50+ and one La3+ atom to form distorted SLaU3 tetrahedra that share corners with six SLa2U3 square pyramids, corners with two equivalent SLaU3 tetrahedra, corners with two equivalent SLa2U3 trigonal bipyramids, corners with four equivalent SLaU3 trigonal pyramids, edges with three SLa2U3 square pyramids, edges with two equivalent SLa2U3 trigonal bipyramids, and an edgeedge with one SLaU3 trigonal pyramid. In the second S2- site, S2- is bonded to three U+3.50+ and one La3+ atom to form distorted SLaU3 trigonal pyramids that share corners with six SLa2U3 square pyramids, corners with four equivalent SLaU3 tetrahedra, corners with two equivalent SLa2U3 trigonal bipyramids, corners with two equivalent SLaU3 trigonal pyramids, edges with three SLa2U3 square pyramids, an edgeedge with one SLaU3 tetrahedra, and edges with two equivalent SLa2U3 trigonal bipyramids. In the third S2- site, S2- is bonded to three U+3.50+ and two equivalent La3+ atoms to form SLa2U3 square pyramids that share corners with four equivalent SLa2U3 square pyramids, corners with four equivalent SLaU3 tetrahedra, corners with five equivalent SLa2U3 trigonal bipyramids, corners with four equivalent SLaU3 trigonal pyramids, edges with three SLa2U3 square pyramids, an edgeedge with one SLaU3 tetrahedra, edges with two equivalent SLa2U3 trigonal bipyramids, an edgeedge with one SLaU3 trigonal pyramid, and a faceface with one SLa2U3 square pyramid. In the fourth S2- site, S2- is bonded to three U+3.50+ and two equivalent La3+ atoms to form distorted SLa2U3 square pyramids that share corners with eight SLa2U3 square pyramids, corners with two equivalent SLaU3 tetrahedra, a cornercorner with one SLa2U3 trigonal bipyramid, corners with two equivalent SLaU3 trigonal pyramids, an edgeedge with one SLa2U3 square pyramid, edges with two equivalent SLaU3 tetrahedra, edges with four equivalent SLa2U3 trigonal bipyramids, edges with two equivalent SLaU3 trigonal pyramids, and a faceface with one SLa2U3 square pyramid. In the fifth S2- site, S2- is bonded to three U+3.50+ and two equivalent La3+ atoms to form distorted SLa2U3 trigonal bipyramids that share corners with six SLa2U3 square pyramids, corners with two equivalent SLaU3 tetrahedra, corners with four equivalent SLa2U3 trigonal bipyramids, corners with two equivalent SLaU3 trigonal pyramids, edges with six SLa2U3 square pyramids, edges with two equivalent SLaU3 tetrahedra, and edges with two equivalent SLaU3 trigonal pyramids.