Materials Data on U8TiS17 by Materials Project

U8TiS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.75+ sites. In the first U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.75–2.90 Å. In the second U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.80 Å. In the third U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–3.01 Å. Ti4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.37 Å) and four longer (2.44 Å) Ti–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U+3.75+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3Ti tetrahedra, corners with two equivalent SU3Ti trigonal pyramids, edges with two equivalent SU3Ti tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 37°. In the second S2- site, S2- is bonded to six U+3.75+ atoms to form SU6 octahedra that share corners with four equivalent SU3Ti tetrahedra, corners with four equivalent SU4 trigonal pyramids, and faces with two equivalent SU3Ti trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.75+ atoms. In the fourth S2- site, S2- is bonded to three U+3.75+ and one Ti4+ atom to form distorted SU3Ti tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3Ti tetrahedra, corners with four SU4 trigonal pyramids, edges with two equivalent SU3Ti tetrahedra, and edges with two SU4 trigonal pyramids. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.75+ atoms. In the sixth S2- site, S2- is bonded to three U+3.75+ and one Ti4+ atom to form distorted SU3Ti trigonal pyramids that share corners with two equivalent SU3Ti tetrahedra, corners with three SU4 trigonal pyramids, edges with two equivalent SU3Ti tetrahedra, and a faceface with one SU6 octahedra. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.75+ atoms.