Materials Data on Zn2BIr2 by Materials Project

Abstract

Ir2Zn2B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.61–2.78 Å. Both Ir–B bond lengths are 2.16 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.70 Å) and four longer (2.98 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.15 Å. 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 2.71 Å. All Ir–B bond lengths are 2.23 Å. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.70 Å) and two longer (2.78 Å) Ir–Zn bond lengths. All Ir–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ir, five Zn, and one B atom to form a mixture of distorted face and corner-sharing ZnZn5BIr6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. The Zn–B bond length is 2.68 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ir, seven Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.75–2.95 Å. The Zn–B bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to eight Ir, four Zn, and two equivalent B atoms. Both Zn–Zn bond lengths are 2.84 Å. Both Zn–B bond lengths are 2.80 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Ir and six Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and two Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.