Materials Data on CaZn3Ni2 by Materials Project

Abstract

CaNi2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.13 Å. There are six shorter (3.21 Å) and six longer (3.31 Å) Ca–Zn bond lengths. Ni is bonded in a 9-coordinate geometry to three Ca and six Zn atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa4Ni4 cuboctahedra. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms.