Materials Data on Np2Re3Si5 by Materials Project

Abstract

Np2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Np+3.50+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Np–Si bond distances ranging from 2.89–3.22 Å. There are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ 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 48°. There are a spread of Re–Si bond distances ranging from 2.46–2.54 Å. In the second Re+4.33+ site, Re+4.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.72 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 Np+3.50+, four Re+4.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Np+3.50+, three Re+4.33+, and four Si4- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Np+3.50+, four equivalent Re+4.33+, and one Si4- atom. The Si–Si bond length is 2.53 Å.