Materials Data on TcP3 by Materials Project

Abstract

TcP3 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tc1+ is bonded to six P+0.33- atoms to form TcP6 octahedra that share corners with four equivalent TcP6 octahedra, corners with six PTc3P tetrahedra, and edges with two equivalent TcP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tc–P bond distances ranging from 2.36–2.47 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted rectangular see-saw-like geometry to one Tc1+ and three P+0.33- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded to three equivalent Tc1+ and one P+0.33- atom to form PTc3P tetrahedra that share corners with two equivalent TcP6 octahedra, corners with ten PTc2P2 tetrahedra, and an edgeedge with one PTc2P2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. The P–P bond length is 2.24 Å. In the third P+0.33- site, P+0.33- is bonded to two equivalent Tc1+ and two P+0.33- atoms to form distorted PTc2P2 tetrahedra that share corners with four equivalent TcP6 octahedra, corners with six PTc2P2 tetrahedra, and an edgeedge with one PTc3P tetrahedra. The corner-sharing octahedra tilt angles range from 50–74°.