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Title: Materials Data on Tm4Ni2C5 by Materials Project

Abstract

Tm4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven C+3.20- atoms to form distorted TmC7 pentagonal bipyramids that share corners with two equivalent CTm5NiC pentagonal bipyramids, corners with five equivalent TmC7 pentagonal bipyramids, edges with four equivalent TmC6 octahedra, edges with two equivalent TmC7 pentagonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. There are a spread of Tm–C bond distances ranging from 2.32–2.58 Å. In the second Tm3+ site, Tm3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Tm–C bond lengths are 2.62 Å. In the third Tm3+ site, Tm3+ is bonded to six C+3.20- atoms to form TmC6 octahedra that share corners with four equivalent TmC6 octahedra, edges with four equivalent TmC6 octahedra, and edges with eight equivalent TmC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–C bond distances ranging from 2.53–2.62 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are two shorter (1.93 Å) and one longer (2.11 Å) Ni–C bond lengths. There are three inequivalent C+3.20- sites. In themore » first C+3.20- site, C+3.20- is bonded to five Tm3+, one Ni2+, and one C+3.20- atom to form distorted CTm5NiC pentagonal bipyramids that share corners with two equivalent TmC7 pentagonal bipyramids, corners with five equivalent CTm5NiC pentagonal bipyramids, edges with four equivalent CTm6 octahedra, and edges with four equivalent CTm5NiC pentagonal bipyramids. The C–C bond length is 1.39 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Tm3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with four equivalent CTm6 octahedra, edges with four equivalent CTm6 octahedra, and edges with eight equivalent CTm5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.« less

Publication Date:
Other Number(s):
mp-1205529
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; Tm4Ni2C5; C-Ni-Tm
OSTI Identifier:
1684605
DOI:
https://doi.org/10.17188/1684605

Citation Formats

The Materials Project. Materials Data on Tm4Ni2C5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684605.
The Materials Project. Materials Data on Tm4Ni2C5 by Materials Project. United States. doi:https://doi.org/10.17188/1684605
The Materials Project. 2020. "Materials Data on Tm4Ni2C5 by Materials Project". United States. doi:https://doi.org/10.17188/1684605. https://www.osti.gov/servlets/purl/1684605. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684605,
title = {Materials Data on Tm4Ni2C5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven C+3.20- atoms to form distorted TmC7 pentagonal bipyramids that share corners with two equivalent CTm5NiC pentagonal bipyramids, corners with five equivalent TmC7 pentagonal bipyramids, edges with four equivalent TmC6 octahedra, edges with two equivalent TmC7 pentagonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. There are a spread of Tm–C bond distances ranging from 2.32–2.58 Å. In the second Tm3+ site, Tm3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Tm–C bond lengths are 2.62 Å. In the third Tm3+ site, Tm3+ is bonded to six C+3.20- atoms to form TmC6 octahedra that share corners with four equivalent TmC6 octahedra, edges with four equivalent TmC6 octahedra, and edges with eight equivalent TmC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–C bond distances ranging from 2.53–2.62 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are two shorter (1.93 Å) and one longer (2.11 Å) Ni–C bond lengths. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Tm3+, one Ni2+, and one C+3.20- atom to form distorted CTm5NiC pentagonal bipyramids that share corners with two equivalent TmC7 pentagonal bipyramids, corners with five equivalent CTm5NiC pentagonal bipyramids, edges with four equivalent CTm6 octahedra, and edges with four equivalent CTm5NiC pentagonal bipyramids. The C–C bond length is 1.39 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Tm3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with four equivalent CTm6 octahedra, edges with four equivalent CTm6 octahedra, and edges with eight equivalent CTm5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1684605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}