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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UCuAs2 by Materials Project

UCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.95 Å) and four longer (2.98 Å) U–As bond lengths. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Cu2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent As3- atoms. All As–As bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Cu4As5 by Materials Project

U2Cu4As5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.94 Å) and four longer (3.00 Å) U–As bond lengths. Cu+1.25+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.56 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent Cu+1.25+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent As3- atoms. All As–As bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(CuAs)2 by Materials Project

U(CuAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U4+ is bonded to six equivalent As3- atoms to form UAs6 octahedra that share corners with twelve equivalent CuAs4 tetrahedra, edges with six equivalent UAs6 octahedra, and edges with six equivalent CuAs4 tetrahedra. All U–As bond lengths are 2.88 Å. Cu1+ is bonded to four equivalent As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent UAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent UAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.45 Å) and one longer (2.50 Å) Cu–As bond lengths. As3- is bonded to three equivalent U4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing AsU3Cu4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗