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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U11S20 by Materials Project

U11S20 crystallizes in the tetragonal P4nc space group. The structure is three-dimensional. there are four inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.41 Å) and four longer (2.59 Å) U–S bond lengths. In the second U+3.64+ site, U+3.64+ is bonded in a 9-coordinate geometry to three U+3.64+ and six S2- atoms. There are two shorter (2.47 Å) and one longer (2.64 Å) U–U bond lengths. There are a spread of U–S bond distances ranging from 2.43–3.09 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 9-coordinate geometry to four U+3.64+ and five S2- atoms. There are a spread of U–U bond distances ranging from 2.56–2.61 Å. There are a spread of U–S bond distances ranging from 2.53–3.13 Å. In the fourth U+3.64+ site, U+3.64+ is bonded in a 10-coordinate geometry to six U+3.64+ and four S2- atoms. There are two shorter (2.73 Å) and two longer (2.86 Å) U–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two U+3.64+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.25–2.78 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four U+3.64+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.35–2.58 Å. In the third S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent U+3.64+ and seven S2- atoms. There are a spread of S–S bond distances ranging from 2.41–2.91 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to five U+3.64+ and one S2- atom. The S–S bond length is 2.98 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U+3.64+ and eight S2- atoms. Both S–S bond lengths are 2.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11S20 by Materials Project

U11S20 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are five inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–3.03 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.09 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.80 Å) U–S bond lengths. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.78 Å) and four longer (2.82 Å) U–S bond lengths. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.81 Å) U–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the second S2- site, S2- is bonded to four U+3.64+ atoms to form distorted SU4 trigonal pyramids that share corners with four SU4 tetrahedra, corners with two equivalent SU5 trigonal bipyramids, a cornercorner with one SU4 trigonal pyramid, an edgeedge with one SU4 tetrahedra, an edgeedge with one SU5 trigonal bipyramid, and edges with two equivalent SU4 trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the fourth S2- site, S2- is bonded to five U+3.64+ atoms to form distorted SU5 trigonal bipyramids that share corners with four SU4 tetrahedra, corners with two equivalent SU4 trigonal pyramids, an edgeedge with one SU4 tetrahedra, an edgeedge with one SU5 trigonal bipyramid, an edgeedge with one SU4 trigonal pyramid, and faces with two equivalent SU5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to four U+3.64+ atoms to form SU4 tetrahedra that share corners with six equivalent SU5 trigonal bipyramids, corners with six equivalent SU4 trigonal pyramids, and edges with two equivalent SU4 tetrahedra. In the sixth S2- site, S2- is bonded to four U+3.64+ atoms to form SU4 tetrahedra that share corners with two equivalent SU5 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, edges with two equivalent SU4 tetrahedra, edges with two equivalent SU5 trigonal bipyramids, and edges with two equivalent SU4 trigonal pyramids.

36 MATERIALS SCIENCE↗