U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Zn by Materials Project
Abstract
Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to eight equivalent Ca and four equivalent Zn atoms. All Ca–Ca bond lengths are 3.64 Å. All Ca–Zn bond lengths are 3.55 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with ten equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.55 Å. All Ca–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ca atoms to form ZnCa12 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with eight equivalent CaCa8Zn4 cuboctahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1039229
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca3Zn; Ca-Zn
- OSTI Identifier:
- 1690997
- DOI:
- https://doi.org/10.17188/1690997
Citation Formats
The Materials Project. Materials Data on Ca3Zn by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1690997.
The Materials Project. Materials Data on Ca3Zn by Materials Project. United States. doi:https://doi.org/10.17188/1690997
The Materials Project. 2020.
"Materials Data on Ca3Zn by Materials Project". United States. doi:https://doi.org/10.17188/1690997. https://www.osti.gov/servlets/purl/1690997. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1690997,
title = {Materials Data on Ca3Zn by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to eight equivalent Ca and four equivalent Zn atoms. All Ca–Ca bond lengths are 3.64 Å. All Ca–Zn bond lengths are 3.55 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with ten equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.55 Å. All Ca–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ca atoms to form ZnCa12 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with eight equivalent CaCa8Zn4 cuboctahedra.},
doi = {10.17188/1690997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}