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DOE OSTI2020

Materials Data on UAs2 by Materials Project

UAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of U–As bond distances ranging from 2.87–3.03 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent As3- atoms. All As–As bond lengths are 2.80 Å. In the second As3- site, As3- is bonded to five equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing AsU5 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UAs by Materials Project

UAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing UAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.90 Å. As3- is bonded to six equivalent U3+ atoms to form a mixture of edge and corner-sharing AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UAs by Materials Project

UAs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All U–As bond lengths are 3.04 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent U3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U3As4 by Materials Project

U3As4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U4+ is bonded to eight equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing UAs8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (2.98 Å) U–As bond lengths. As3- is bonded to six equivalent U4+ atoms to form a mixture of distorted edge, face, and corner-sharing AsU6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗