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Title: Materials Data on Tm12(OsC3)5 by Materials Project

Abstract

Tm12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to five C+1.87- atoms to form distorted TmC5 square pyramids that share corners with three equivalent TmC5 square pyramids, a cornercorner with one CTm4C trigonal bipyramid, and an edgeedge with one TmC5 square pyramid. There are a spread of Tm–C bond distances ranging from 2.34–2.51 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Tm–C bond distances ranging from 2.51–2.85 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In themore » first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Tm3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Tm3+ and two equivalent Os+1.60- atoms to form CTm4Os2 octahedra that share corners with four equivalent CTm4Os2 octahedra, edges with four equivalent CTm5Os octahedra, and an edgeedge with one CTm4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–34°. In the third C+1.87- site, C+1.87- is bonded to four Tm3+ and one C+1.87- atom to form distorted CTm4C trigonal bipyramids that share corners with four equivalent CTm5Os octahedra, corners with two equivalent TmC5 square pyramids, corners with two equivalent CTm4C trigonal bipyramids, and edges with five CTm5Os octahedra. The corner-sharing octahedral tilt angles are 87°. In the fourth C+1.87- site, C+1.87- is bonded to five Tm3+ and one Os+1.60- atom to form CTm5Os octahedra that share corners with five equivalent CTm5Os octahedra, corners with two equivalent CTm4C trigonal bipyramids, edges with five CTm5Os octahedra, and edges with two equivalent CTm4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°.« less

Authors:
Publication Date:
Other Number(s):
mp-1208137
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; Tm12(OsC3)5; C-Os-Tm
OSTI Identifier:
1685122
DOI:
https://doi.org/10.17188/1685122

Citation Formats

The Materials Project. Materials Data on Tm12(OsC3)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685122.
The Materials Project. Materials Data on Tm12(OsC3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1685122
The Materials Project. 2019. "Materials Data on Tm12(OsC3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1685122. https://www.osti.gov/servlets/purl/1685122. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685122,
title = {Materials Data on Tm12(OsC3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to five C+1.87- atoms to form distorted TmC5 square pyramids that share corners with three equivalent TmC5 square pyramids, a cornercorner with one CTm4C trigonal bipyramid, and an edgeedge with one TmC5 square pyramid. There are a spread of Tm–C bond distances ranging from 2.34–2.51 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Tm–C bond distances ranging from 2.51–2.85 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Tm3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Tm3+ and two equivalent Os+1.60- atoms to form CTm4Os2 octahedra that share corners with four equivalent CTm4Os2 octahedra, edges with four equivalent CTm5Os octahedra, and an edgeedge with one CTm4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–34°. In the third C+1.87- site, C+1.87- is bonded to four Tm3+ and one C+1.87- atom to form distorted CTm4C trigonal bipyramids that share corners with four equivalent CTm5Os octahedra, corners with two equivalent TmC5 square pyramids, corners with two equivalent CTm4C trigonal bipyramids, and edges with five CTm5Os octahedra. The corner-sharing octahedral tilt angles are 87°. In the fourth C+1.87- site, C+1.87- is bonded to five Tm3+ and one Os+1.60- atom to form CTm5Os octahedra that share corners with five equivalent CTm5Os octahedra, corners with two equivalent CTm4C trigonal bipyramids, edges with five CTm5Os octahedra, and edges with two equivalent CTm4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°.},
doi = {10.17188/1685122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}