DOI: 10.17188/1282818
title: Materials Data on La10US16 by Materials Project

description: ULa10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U3+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share corners with eight LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight LaS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.00 Å) U–S bond lengths. There are three inequivalent La+2.90+ sites. In the first La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six LaS8 hexagonal bipyramids, edges with four LaS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.14 Å. In the second La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with six LaS8 hexagonal bipyramids, edges with four LaS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.88–3.17 Å. In the third La+2.90+ site, La+2.90+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight LaS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with eight LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.90–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five La+2.90+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent SLa5U octahedra, edges with two equivalent SLa5 square pyramids, and edges with three equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–54°. In the second S2- site, S2- is bonded to five La+2.90+ atoms to form distorted SLa5 square pyramids that share corners with four equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, corners with four equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa5U octahedra, edges with two equivalent SLa5 trigonal bipyramids, faces with two equivalent SLa5U octahedra, and a faceface with one SLa5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one U3+ and five La+2.90+ atoms. In the fourth S2- site, S2- is bonded to one U3+ and five La+2.90+ atoms to form distorted SLa5U octahedra that share corners with three equivalent SLa5U octahedra, corners with four equivalent SLa5 square pyramids, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5U octahedra, an edgeedge with one SLa5 square pyramid, edges with two equivalent SLa5 trigonal bipyramids, a faceface with one SLa5U octahedra, and faces with two equivalent SLa5 square pyramids. The corner-sharing octahedra tilt angles range from 14–45°.