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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2TiS5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3TiS6 by Materials Project

U3TiS6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.74–2.80 Å. In the second U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, edges with four US7 pentagonal bipyramids, and edges with four equivalent TiS7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.69–2.78 Å. In the third U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with two equivalent US7 pentagonal bipyramids, corners with four equivalent TiS7 pentagonal bipyramids, edges with two equivalent TiS7 pentagonal bipyramids, and edges with four US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.70–2.80 Å. Ti2+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share corners with four equivalent US7 pentagonal bipyramids, edges with six US7 pentagonal bipyramids, and faces with two equivalent TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.53–2.89 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U+3.33+ and two equivalent Ti2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.33+ atoms. In the third S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 square pyramids that share corners with eight SU3Ti2 square pyramids and edges with six SU4Ti square pyramids. In the fourth S2- site, S2- is bonded to three U+3.33+ and two equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing SU3Ti2 square pyramids. In the fifth S2- site, S2- is bonded to three U+3.33+ and two equivalent Ti2+ atoms to form SU3Ti2 square pyramids that share corners with eight SU5 square pyramids and edges with six SU3Ti2 square pyramids. In the sixth S2- site, S2- is bonded to four U+3.33+ and one Ti2+ atom to form a mixture of distorted corner and edge-sharing SU4Ti square pyramids.

36 MATERIALS SCIENCE↗