Materials Data on Zr5Sb3C by Materials Project
Zr5CSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zr–Sb bond lengths are 2.96 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent Sb3- atoms. Both Zr–C bond lengths are 2.37 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.33 Å. C4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing CZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1706962
- Report Number(s):
- mp-1105738
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zr5SiSb3 by Materials Project
Materials Data on Zr5Sb3O by Materials Project
Materials Data on Zr5Sb3S by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1266740
Materials Data on Zr5Sb3O by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1653156
Materials Data on Zr5Sb3S by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1749576