Materials Data on Zn6B6Ir11 by Materials Project

Abstract

Ir11Zn6B6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first 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 2.78 Å. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.85 Å. All Ir–B bond lengths are 2.22 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.72 Å. There are two shorter (2.18 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fourth 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 2.67–2.70 Å. Both Ir–B bond lengths are 2.14 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. In the second Zn site, Zn is bonded to eight equivalent Ir and two equivalent B atoms to form distorted face-sharing ZnB2Ir8 cuboctahedra. Both Zn–B bond lengths are 2.64 Å. In the third 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 2.56 Å. Both Zn–B bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-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.