Materials Data on Pr2B5 by Materials Project

Abstract

Pr2B5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Pr–B bond distances ranging from 2.72–3.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Pr–B bond distances ranging from 2.71–3.00 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Pr and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.84 Å. In the second B site, B is bonded in a 2-coordinate geometry to six Pr and two B atoms. The B–B bond length is 1.62 Å. In the third B site, B is bonded in a 3-coordinate geometry to six Pr and three B atoms. There is two shorter (1.78 Å) and one longer (1.92 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Pr and five B atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Pr and five B atoms.