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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on USiS by Materials Project

USiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 5-coordinate geometry to four equivalent Si4- and five equivalent S2- atoms. All U–Si bond lengths are 3.02 Å. There are four shorter (2.70 Å) and one longer (2.81 Å) U–S bond lengths. Si4- is bonded to four equivalent U6+ and four equivalent Si4- atoms to form distorted SiU4Si4 hexagonal bipyramids that share corners with four equivalent SiU4Si4 hexagonal bipyramids, corners with twelve equivalent SU5 square pyramids, edges with four equivalent SiU4Si4 hexagonal bipyramids, edges with four equivalent SU5 square pyramids, and faces with four equivalent SiU4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.66 Å. S2- is bonded to five equivalent U6+ atoms to form distorted SU5 square pyramids that share corners with twelve equivalent SiU4Si4 hexagonal bipyramids, corners with four equivalent SU5 square pyramids, edges with four equivalent SiU4Si4 hexagonal bipyramids, and edges with eight equivalent SU5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USiS by Materials Project

USiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to five equivalent Si4- and four equivalent S2- atoms. There are one shorter (2.77 Å) and four longer (2.99 Å) U–Si bond lengths. All U–S bond lengths are 2.70 Å. Si4- is bonded to five equivalent U6+ atoms to form distorted SiU5 trigonal bipyramids that share corners with twelve equivalent SU4 tetrahedra, corners with four equivalent SiU5 trigonal bipyramids, edges with four equivalent SU4 tetrahedra, and edges with eight equivalent SiU5 trigonal bipyramids. S2- is bonded to four equivalent U6+ atoms to form distorted SU4 tetrahedra that share corners with four equivalent SU4 tetrahedra, corners with twelve equivalent SiU5 trigonal bipyramids, edges with four equivalent SU4 tetrahedra, and edges with four equivalent SiU5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5SiS4 by Materials Project

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°.

36 MATERIALS SCIENCE↗