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Title: Materials Data on Gd2Mn17C3 by Materials Project

Abstract

Gd2Mn17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a trigonal planar geometry to four Mn and three equivalent C atoms. There are one shorter (3.20 Å) and three longer (3.38 Å) Gd–Mn bond lengths. All Gd–C bond lengths are 2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent MnGd2Mn10 cuboctahedra, corners with two equivalent CGd2Mn4 octahedra, faces with four equivalent MnGd2Mn10 cuboctahedra, and faces with four equivalent CGd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.65 Å. 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 2.67 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–Mn bond length is 2.58 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometrymore » to one Gd and thirteen Mn atoms. The Mn–Mn bond length is 2.34 Å. C is bonded to two equivalent Gd and four Mn atoms to form CGd2Mn4 octahedra that share corners with two equivalent MnGd2Mn10 cuboctahedra, corners with four equivalent CGd2Mn4 octahedra, and faces with four equivalent MnGd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1193010
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; Gd2Mn17C3; C-Gd-Mn
OSTI Identifier:
1672380
DOI:
10.17188/1672380

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Gd2Mn17C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672380.
Persson, Kristin, & Project, Materials. Materials Data on Gd2Mn17C3 by Materials Project. United States. doi:10.17188/1672380.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Gd2Mn17C3 by Materials Project". United States. doi:10.17188/1672380. https://www.osti.gov/servlets/purl/1672380. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1672380,
title = {Materials Data on Gd2Mn17C3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Gd2Mn17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a trigonal planar geometry to four Mn and three equivalent C atoms. There are one shorter (3.20 Å) and three longer (3.38 Å) Gd–Mn bond lengths. All Gd–C bond lengths are 2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent MnGd2Mn10 cuboctahedra, corners with two equivalent CGd2Mn4 octahedra, faces with four equivalent MnGd2Mn10 cuboctahedra, and faces with four equivalent CGd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.65 Å. 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 2.67 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–Mn bond length is 2.58 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. The Mn–Mn bond length is 2.34 Å. C is bonded to two equivalent Gd and four Mn atoms to form CGd2Mn4 octahedra that share corners with two equivalent MnGd2Mn10 cuboctahedra, corners with four equivalent CGd2Mn4 octahedra, and faces with four equivalent MnGd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.},
doi = {10.17188/1672380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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