Materials Data on Tc2P3 by Materials Project

Abstract

Tc2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Tc–P bond distances ranging from 2.30–2.75 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Tc–P bond distances ranging from 2.40–2.43 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.24 Å. In the second P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the third P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.41 Å.