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Title: Materials Data on Mn23(BC)3 by Materials Project

Abstract

Mn23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent B atoms. The Mn–Mn bond length is 2.36 Å. All Mn–B bond lengths are 2.10 Å. In the second Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two equivalent C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.12 Å. Both Mn–C bond lengths are 2.06 Å. In the third Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent C atoms. The Mn–Mn bond length is 2.37 Å. All Mn–C bond lengths are 2.07 Å. In the fourth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, two equivalent B, and one C atom. The Mn–Mn bond length is 2.38 Å. Both Mn–B bond lengths are 2.11 Å. The Mn–C bond length is 2.04 Å. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and twomore » equivalent B atoms. The Mn–Mn bond length is 2.46 Å. Both Mn–B bond lengths are 2.10 Å. In the sixth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn, one B, and one C atom. The Mn–Mn bond length is 2.53 Å. The Mn–B bond length is 2.10 Å. The Mn–C bond length is 2.08 Å. In the seventh Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent C atoms. The Mn–Mn bond length is 2.58 Å. Both Mn–C bond lengths are 2.09 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn and three equivalent B atoms. All Mn–B bond lengths are 2.77 Å. In the ninth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. In the tenth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. B is bonded in a 8-coordinate geometry to nine Mn atoms. C is bonded in a 8-coordinate geometry to eight Mn atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222106
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; Mn23(BC)3; B-C-Mn
OSTI Identifier:
1745922
DOI:
https://doi.org/10.17188/1745922

Citation Formats

The Materials Project. Materials Data on Mn23(BC)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745922.
The Materials Project. Materials Data on Mn23(BC)3 by Materials Project. United States. doi:https://doi.org/10.17188/1745922
The Materials Project. 2020. "Materials Data on Mn23(BC)3 by Materials Project". United States. doi:https://doi.org/10.17188/1745922. https://www.osti.gov/servlets/purl/1745922. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1745922,
title = {Materials Data on Mn23(BC)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent B atoms. The Mn–Mn bond length is 2.36 Å. All Mn–B bond lengths are 2.10 Å. In the second Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two equivalent C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.12 Å. Both Mn–C bond lengths are 2.06 Å. In the third Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent C atoms. The Mn–Mn bond length is 2.37 Å. All Mn–C bond lengths are 2.07 Å. In the fourth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, two equivalent B, and one C atom. The Mn–Mn bond length is 2.38 Å. Both Mn–B bond lengths are 2.11 Å. The Mn–C bond length is 2.04 Å. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent B atoms. The Mn–Mn bond length is 2.46 Å. Both Mn–B bond lengths are 2.10 Å. In the sixth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn, one B, and one C atom. The Mn–Mn bond length is 2.53 Å. The Mn–B bond length is 2.10 Å. The Mn–C bond length is 2.08 Å. In the seventh Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent C atoms. The Mn–Mn bond length is 2.58 Å. Both Mn–C bond lengths are 2.09 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn and three equivalent B atoms. All Mn–B bond lengths are 2.77 Å. In the ninth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. In the tenth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. B is bonded in a 8-coordinate geometry to nine Mn atoms. C is bonded in a 8-coordinate geometry to eight Mn atoms.},
doi = {10.17188/1745922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}