Materials Data on U2AsSe by Materials Project

Abstract

U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the second U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the third U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fourth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fifth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the sixth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.