Materials Data on Ca2Eu(Zn3Ni2)3 by Materials Project

Abstract

Ca2Eu(Ni2Zn3)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.19 Å. There are a spread of Ca–Zn bond distances ranging from 3.25–3.37 Å. Eu is bonded in a hexagonal planar geometry to six Ni atoms. All Eu–Ni bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Zn bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.55 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four Ni atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms. In the third Zn site, Zn is bonded to four equivalent Ca and four Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra. In the fourth Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra.