Materials Data on U5SiS4 by Materials Project

Abstract

U5SiS4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the second U site, U is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing USi2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both U–Si bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. In the third U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the fourth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the fifth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. In the sixth U site, U is bonded to one Si and five equivalent S atoms to form a mixture of edge and corner-sharing USiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The U–Si bond length is 2.80 Å. There are two shorter (2.74 Å) and three longer (2.76 Å) U–S bond lengths. Si is bonded to six U atoms to form SiU6 octahedra that share corners with two equivalent SiU6 octahedra, corners with four equivalent SU6 octahedra, and edges with twelve equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share a cornercorner with one SiU6 octahedra, corners with five equivalent SU6 octahedra, edges with three equivalent SiU6 octahedra, and edges with nine equivalent SU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.