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Title: Materials Data on Tm15C19 by Materials Project

Abstract

Tm15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tm–C bond distances ranging from 2.46–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.28–2.73 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.29–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.54–2.58 Å. In the fifth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.49 Å) and four longer (2.56 Å) Tm–C bondmore » lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with six CTm6 octahedra and edges with twelve CTm5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Tm3+ and two C+2.37- atoms. The C–C bond length is 1.34 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°. In the fifth C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Publication Date:
Other Number(s):
mp-1204458
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; Tm15C19; C-Tm
OSTI Identifier:
1651757
DOI:
https://doi.org/10.17188/1651757

Citation Formats

The Materials Project. Materials Data on Tm15C19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651757.
The Materials Project. Materials Data on Tm15C19 by Materials Project. United States. doi:https://doi.org/10.17188/1651757
The Materials Project. 2020. "Materials Data on Tm15C19 by Materials Project". United States. doi:https://doi.org/10.17188/1651757. https://www.osti.gov/servlets/purl/1651757. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651757,
title = {Materials Data on Tm15C19 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tm–C bond distances ranging from 2.46–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.28–2.73 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.29–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.54–2.58 Å. In the fifth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.49 Å) and four longer (2.56 Å) Tm–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with six CTm6 octahedra and edges with twelve CTm5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Tm3+ and two C+2.37- atoms. The C–C bond length is 1.34 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°. In the fifth C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1651757},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}