Materials Data on TaP3 by Materials Project

Abstract

TaP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to twelve P+1.67- atoms to form a mixture of corner, edge, and face-sharing TaP12 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.82 Å) Ta–P bond lengths. There are two inequivalent P+1.67- sites. In the first P+1.67- site, P+1.67- is bonded in a 12-coordinate geometry to four equivalent Ta5+ and eight P+1.67- atoms. There are four shorter (2.63 Å) and four longer (2.82 Å) P–P bond lengths. In the second P+1.67- site, P+1.67- is bonded in a square co-planar geometry to four equivalent Ta5+ and eight equivalent P+1.67- atoms.