U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrMn2 by Materials Project
Abstract
ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinatemore »
- Publication Date:
- Other Number(s):
- mp-1015
- 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; Mn-Zr; ZrMn2; crystal structure
- OSTI Identifier:
- 1186680
- DOI:
- https://doi.org/10.17188/1186680
Citation Formats
Materials Data on ZrMn2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1186680.
Materials Data on ZrMn2 by Materials Project. United States. doi:https://doi.org/10.17188/1186680
2020.
"Materials Data on ZrMn2 by Materials Project". United States. doi:https://doi.org/10.17188/1186680. https://www.osti.gov/servlets/purl/1186680. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1186680,
title = {Materials Data on ZrMn2 by Materials Project},
abstractNote = {ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.},
doi = {10.17188/1186680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}