Materials Data on U2Cu2As3O by Materials Project

Abstract

U2Cu2As3O crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) U–As bond lengths. In the second U+4.50+ site, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All U–As bond lengths are 3.10 Å. All U–O bond lengths are 2.33 Å. Cu1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 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 U+4.50+ and four equivalent Cu1+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent As3- atoms. All As–As bond lengths are 2.76 Å. O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.