Materials Data on Sr3(B3Rh4)2 by Materials Project

Abstract

Sr3(Rh4B3)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are four shorter (3.18 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.26 Å) and two longer (3.37 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Sr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) B–Rh bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths.