Materials Data on Zn6B5Ir11 by Materials Project

Abstract

Ir11Zn6B5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four Zn and four B atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.26 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.66–2.73 Å. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.65–2.69 Å. Both Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 6-coordinate geometry to four Zn and four B atoms. There are two shorter (2.73 Å) and two longer (3.07 Å) Ir–Zn bond lengths. There are two shorter (2.22 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Zn and two equivalent B atoms. There are two shorter (2.67 Å) and two longer (2.86 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.14 Å. In the sixth Ir site, Ir is bonded in a 2-coordinate geometry to four equivalent Zn and two equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. Both Ir–B bond lengths are 2.11 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ir and one Zn atom. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Ir atoms. In the fourth Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ir atoms. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to ten Ir, two equivalent Zn, and two B atoms. Both Zn–Zn bond lengths are 2.89 Å. There are one shorter (2.68 Å) and one longer (2.76 Å) Zn–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.