U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn29H2 by Materials Project
Abstract
Mn29H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.68–2.71 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.19–2.84 Å. The Mn–H bond length is 2.48 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.28–2.83 Å. The Mn–H bond length is 2.48 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222194
- 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; Mn29H2; H-Mn
- OSTI Identifier:
- 1662481
- DOI:
- https://doi.org/10.17188/1662481
Citation Formats
The Materials Project. Materials Data on Mn29H2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662481.
The Materials Project. Materials Data on Mn29H2 by Materials Project. United States. doi:https://doi.org/10.17188/1662481
The Materials Project. 2020.
"Materials Data on Mn29H2 by Materials Project". United States. doi:https://doi.org/10.17188/1662481. https://www.osti.gov/servlets/purl/1662481. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662481,
title = {Materials Data on Mn29H2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn29H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.68–2.71 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.19–2.84 Å. The Mn–H bond length is 2.48 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.28–2.83 Å. The Mn–H bond length is 2.48 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the seventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.83 Å. In the ninth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the eleventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the twelfth Mn site, Mn is bonded in a single-bond geometry to eight Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.82 Å. The Mn–H bond length is 1.90 Å. In the thirteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the fourteenth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are one shorter (2.51 Å) and one longer (2.81 Å) Mn–Mn bond lengths. The Mn–H bond length is 1.90 Å. In the fifteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Mn–Mn bond lengths. In the sixteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the seventeenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the eighteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. H is bonded in a distorted pentagonal pyramidal geometry to eight Mn atoms.},
doi = {10.17188/1662481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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