Materials Data on Ca2AlZn16 by Materials Project

Abstract

Ca2Zn16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.49 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eighteen Zn and one Al atom. There are a spread of Ca–Zn bond distances ranging from 3.22–3.49 Å. The Ca–Al bond length is 3.16 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to three Ca, eight Zn, and one Al atom to form a mixture of distorted edge, corner, and face-sharing ZnCa3AlZn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. The Zn–Al bond length is 2.88 Å. In the second Zn site, Zn is bonded to three Ca and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.87 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. The Zn–Al bond length is 3.02 Å. In the fourth Zn site, Zn is bonded to two Ca, nine Zn, and one Al atom to form a mixture of edge, corner, and face-sharing ZnCa2AlZn9 cuboctahedra. The Zn–Zn bond length is 2.77 Å. The Zn–Al bond length is 2.79 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one Ca, twelve Zn, and one Al atom. The Zn–Al bond length is 2.68 Å. Al is bonded in a 2-coordinate geometry to one Ca and thirteen Zn atoms.