Materials Data on Zn5B3Ir7 by Materials Project

Abstract

Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to six Zn atoms. There are a spread of Ir–Zn bond distances ranging from 2.54–3.00 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.86 Å. There are two shorter (2.18 Å) and two longer (2.20 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.79 Å. All Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to ten Zn atoms. There are six shorter (2.63 Å) and four longer (2.66 Å) Ir–Zn bond lengths. In the fifth Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. All Ir–B bond lengths are 2.25 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Ir and four Zn atoms. There are two shorter (2.62 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the second B site, B is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ir atoms.