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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1222194
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}