Materials Data on U11S20 by Materials Project

Abstract

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.