U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaZn11 by Materials Project
Abstract
CaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Ca and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms.
- Publication Date:
- Other Number(s):
- mp-18567
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Zn; CaZn11; crystal structure
- OSTI Identifier:
- 1193170
- DOI:
- https://doi.org/10.17188/1193170
Citation Formats
Materials Data on CaZn11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193170.
Materials Data on CaZn11 by Materials Project. United States. doi:https://doi.org/10.17188/1193170
2020.
"Materials Data on CaZn11 by Materials Project". United States. doi:https://doi.org/10.17188/1193170. https://www.osti.gov/servlets/purl/1193170. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1193170,
title = {Materials Data on CaZn11 by Materials Project},
abstractNote = {CaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Ca and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms.},
doi = {10.17188/1193170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}