Materials Data on Zr4Si3Sb5 by Materials Project
Zr4SiSb5(Si)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of two silicon molecules and one Zr4SiSb5 sheet oriented in the (0, 0, 1) direction. In the Zr4SiSb5 sheet, there are two inequivalent Zr+2.75+ sites. In the first Zr+2.75+ site, Zr+2.75+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are four shorter (2.98 Å) and one longer (3.14 Å) Zr–Sb bond lengths. In the second Zr+2.75+ site, Zr+2.75+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.17 Å. Si+1.33+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Si–Sb bond lengths are 2.72 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five Zr+2.75+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five Zr+2.75+ atoms. In the third Sb3- site, Sb3- is bonded to four equivalent Zr+2.75+ and four equivalent Si+1.33+ atoms to form a mixture of distorted face and corner-sharing SbZr4Si4 hexagonal bipyramids.