DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Lu2Mn17C3 by Materials Project

Abstract

Lu2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the second Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the third Lu site, Lu is bonded in a trigonal planar geometry to three equivalent C atoms. All Lu–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Lu and ten Mn atoms to form distorted MnLu2Mn10 cuboctahedra that share corners with four equivalent MnLu2Mn10 cuboctahedra, corners with two equivalent CLu2Mn4 octahedra, faces with six equivalent MnLu2Mn10 cuboctahedra, and faces with four equivalent CLu2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.60 Å) Mn–Mn bondmore » lengths. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Lu and thirteen Mn atoms. There are one shorter (2.37 Å) and three longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.88 Å. C is bonded to two Lu and four Mn atoms to form CLu2Mn4 octahedra that share corners with two equivalent MnLu2Mn10 cuboctahedra, corners with four equivalent CLu2Mn4 octahedra, and faces with four equivalent MnLu2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.« less

Authors:
Publication Date:
Other Number(s):
mp-1211163
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; Lu2Mn17C3; C-Lu-Mn
OSTI Identifier:
1672351
DOI:
https://doi.org/10.17188/1672351

Citation Formats

The Materials Project. Materials Data on Lu2Mn17C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672351.
The Materials Project. Materials Data on Lu2Mn17C3 by Materials Project. United States. doi:https://doi.org/10.17188/1672351
The Materials Project. 2020. "Materials Data on Lu2Mn17C3 by Materials Project". United States. doi:https://doi.org/10.17188/1672351. https://www.osti.gov/servlets/purl/1672351. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1672351,
title = {Materials Data on Lu2Mn17C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the second Lu site, Lu is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.21 Å) Lu–Mn bond lengths. All Lu–C bond lengths are 2.47 Å. In the third Lu site, Lu is bonded in a trigonal planar geometry to three equivalent C atoms. All Lu–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Lu and ten Mn atoms to form distorted MnLu2Mn10 cuboctahedra that share corners with four equivalent MnLu2Mn10 cuboctahedra, corners with two equivalent CLu2Mn4 octahedra, faces with six equivalent MnLu2Mn10 cuboctahedra, and faces with four equivalent CLu2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Lu and thirteen Mn atoms. There are one shorter (2.37 Å) and three longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.88 Å. C is bonded to two Lu and four Mn atoms to form CLu2Mn4 octahedra that share corners with two equivalent MnLu2Mn10 cuboctahedra, corners with four equivalent CLu2Mn4 octahedra, and faces with four equivalent MnLu2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},
doi = {10.17188/1672351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}