Materials Data on Ca4AlZn43 by Materials Project

Abstract

Ca4Zn43Al crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Zn and two equivalent Al atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. Both Ca–Al bond lengths are 3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.94 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the fifth 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 2.58–3.00 Å. The Zn–Al bond length is 2.88 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the eighth 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 2.61–3.00 Å. The Zn–Al bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to nine Zn and one Al atom. The Zn–Zn bond length is 2.79 Å. The Zn–Al bond length is 2.82 Å. In the tenth Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. In the twelfth Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. Al is bonded in a 12-coordinate geometry to two equivalent Ca and twelve Zn atoms.