Materials Data on CsScUSe5 by Materials Project

Abstract

CsScUSe3(Se2) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. U6+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.92–2.94 Å. Sc3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.72 Å) and four longer (2.75 Å) Sc–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent U6+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one U6+, and two equivalent Sc3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent U6+, and two equivalent Sc3+ atoms.