Materials Data on Pr2Re3Si5 by Materials Project

Abstract

Pr2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Pr–Si bond distances ranging from 2.92–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.71 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pr3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Pr3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.90 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.71 Å.