Materials Data on Pa3W by Materials Project

Abstract

Pa3W is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to eight Pa and four equivalent W atoms to form distorted PaPa8W4 cuboctahedra that share corners with twelve equivalent PaPa8W4 cuboctahedra, edges with eight equivalent PaPa8W4 cuboctahedra, edges with eight equivalent WPa12 cuboctahedra, faces with four equivalent WPa12 cuboctahedra, and faces with ten equivalent PaPa8W4 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.28 Å) Pa–Pa bond lengths. All Pa–W bond lengths are 3.28 Å. In the second Pa site, Pa is bonded in a square co-planar geometry to eight equivalent Pa and four equivalent W atoms. All Pa–W bond lengths are 3.02 Å. W is bonded to twelve Pa atoms to form WPa12 cuboctahedra that share corners with four equivalent WPa12 cuboctahedra, edges with eight equivalent WPa12 cuboctahedra, edges with sixteen equivalent PaPa8W4 cuboctahedra, faces with four equivalent WPa12 cuboctahedra, and faces with eight equivalent PaPa8W4 cuboctahedra.