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DOE OSTI2020

Materials Data on UB2C by Materials Project

UB2C crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one UB2C sheet oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All U–C bond lengths are 2.45 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.52 Å. C4- is bonded to four equivalent U4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CU4B2 octahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UB2C by Materials Project

UB2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All U–C bond lengths are 2.44 Å. In the second U4+ site, U4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing UC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.60 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded to four U4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–78°.

36 MATERIALS SCIENCE↗