U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y3Th3Mn23 by Materials Project
Abstract
Th3Y3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.92–3.14 Å. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.08 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Th, one Y, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.98 Å. In the second Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.49–2.69 Å. In the third Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.65 Å. In the fourth Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form a mixturemore »
- Publication Date:
- Other Number(s):
- mp-1216318
- 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-Th-Y; Y3Th3Mn23; crystal structure
- OSTI Identifier:
- 1723925
- DOI:
- https://doi.org/10.17188/1723925
Citation Formats
Materials Data on Y3Th3Mn23 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723925.
Materials Data on Y3Th3Mn23 by Materials Project. United States. doi:https://doi.org/10.17188/1723925
2020.
"Materials Data on Y3Th3Mn23 by Materials Project". United States. doi:https://doi.org/10.17188/1723925. https://www.osti.gov/servlets/purl/1723925. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1723925,
title = {Materials Data on Y3Th3Mn23 by Materials Project},
abstractNote = {Th3Y3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.92–3.14 Å. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.08 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Th, one Y, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.98 Å. In the second Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.49–2.69 Å. In the third Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.65 Å. In the fourth Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form a mixture of face and corner-sharing MnTh3Mn9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.57 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded in a distorted q6 geometry to one Th, two equivalent Y, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.62 Å. In the sixth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Y and nine Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the seventh Mn site, Mn is bonded to two equivalent Th, one Y, and nine Mn atoms to form a mixture of face and corner-sharing MnYTh2Mn9 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.57 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.64 Å. In the ninth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Th and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 10-coordinate geometry to one Th, two equivalent Y, and ten Mn atoms. The Mn–Mn bond length is 3.00 Å. In the eleventh Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Y and ten Mn atoms.},
doi = {10.17188/1723925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}