Materials Data on Ca4Zn51 by Materials Project

Abstract

Ca4Zn51 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.57 Å. There are ten 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 2.53–2.95 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 2.53–2.95 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.75 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.84 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.96 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two Ca and nine Zn atoms. Both Zn–Zn bond lengths are 2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. In the tenth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms.