Materials Data on CsZn8 by Materials Project

Abstract

CsZn8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to two equivalent Cs and fifteen Zn atoms. Both Cs–Cs bond lengths are 3.43 Å. There are a spread of Cs–Zn bond distances ranging from 3.38–4.08 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Zn atoms. There are four shorter (2.69 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to four equivalent Cs and six Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. There are four shorter (2.79 Å) and four longer (2.85 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are four shorter (2.76 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are one shorter (2.52 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. The Zn–Zn bond length is 3.00 Å.