Materials Data on Zr2CuSb3 by Materials Project

Dataset · Tue May 09 00:00:00 EDT 2017

DOI:https://doi.org/10.17188/1191859· OSTI ID:1191859

The Materials Project

Zr2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.11 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.78 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Zr4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and face-sharing SbZr4Cu4 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Zr4+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1191859
• Report Number(s): mp-16421
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr2CuSb3
Cu-Sb-Zr