U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrMn2 by Materials Project
Abstract
ZrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.07 Å) Zr–Zr bond lengths. There are nine shorter (2.90 Å) and three longer (2.95 Å) Zr–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Mn–Mn bond lengths.
- Publication Date:
- Other Number(s):
- mp-1014
- 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; crystal structure; Mn-Zr; ZrMn2
- OSTI Identifier:
- 1186671
- DOI:
- https://doi.org/10.17188/1186671
Citation Formats
Materials Data on ZrMn2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1186671.
Materials Data on ZrMn2 by Materials Project. United States. doi:https://doi.org/10.17188/1186671
2020.
"Materials Data on ZrMn2 by Materials Project". United States. doi:https://doi.org/10.17188/1186671. https://www.osti.gov/servlets/purl/1186671. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1186671,
title = {Materials Data on ZrMn2 by Materials Project},
abstractNote = {ZrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.07 Å) Zr–Zr bond lengths. There are nine shorter (2.90 Å) and three longer (2.95 Å) Zr–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Mn–Mn bond lengths.},
doi = {10.17188/1186671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}