Materials Data on Zr4CuSb7 by Materials Project
Zr4CuSb7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are four inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 9-coordinate geometry to nine Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.11 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.20 Å. In the third Zr+3.50+ site, Zr+3.50+ is bonded in a distorted pentagonal bipyramidal geometry to seven Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.09 Å. In the fourth Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.12 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four Sb+2.14- atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, one Cu1+, and three Sb+2.14- atoms. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the third Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fourth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fifth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the sixth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, two equivalent Cu1+, and two equivalent Sb+2.14- atoms.