Materials Data on Pr2(ReB2)3 by Materials Project

Abstract

Pr2Re3B6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Pr–B bond distances ranging from 2.76–3.20 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.42 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.14–2.31 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to three equivalent Pr3+, four Re4+, and one B3- atom. The B–B bond length is 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, three Re4+, and two B3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Pr3+, three Re4+, and three B3- atoms. The B–B bond length is 1.81 Å.