Materials Data on USiSe by Materials Project

Abstract

USiSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the second U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the third U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the fourth U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four U6+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.75 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four U6+ and four equivalent Si4- atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms.