U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tm4C7 by Materials Project
Abstract
Tm4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Tm–C bond distances ranging from 2.40–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to seven C+1.71- atoms to form distorted TmC7 octahedra that share corners with two equivalent TmC7 octahedra, a cornercorner with one CTm4C trigonal bipyramid, and edges with five equivalent TmC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.45–2.96 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Tm3+ and one C+1.71- atom. The C–C bond length is 1.34 Å. In the second C+1.71- site, C+1.71- is bonded to four Tm3+ and one C+1.71- atom to form distorted CTm4C trigonal bipyramids that share a cornercorner with one TmC7 octahedra, a cornercorner with one CTm6 octahedra, corners with six equivalent CTm4C trigonal bipyramids, and edges with two equivalent CTm6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å.more »
- Publication Date:
- Other Number(s):
- mp-1207978
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Tm; Tm4C7; crystal structure
- OSTI Identifier:
- 1722265
- DOI:
- https://doi.org/10.17188/1722265
Citation Formats
Materials Data on Tm4C7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1722265.
Materials Data on Tm4C7 by Materials Project. United States. doi:https://doi.org/10.17188/1722265
2019.
"Materials Data on Tm4C7 by Materials Project". United States. doi:https://doi.org/10.17188/1722265. https://www.osti.gov/servlets/purl/1722265. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1722265,
title = {Materials Data on Tm4C7 by Materials Project},
abstractNote = {Tm4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Tm–C bond distances ranging from 2.40–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to seven C+1.71- atoms to form distorted TmC7 octahedra that share corners with two equivalent TmC7 octahedra, a cornercorner with one CTm4C trigonal bipyramid, and edges with five equivalent TmC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.45–2.96 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Tm3+ and one C+1.71- atom. The C–C bond length is 1.34 Å. In the second C+1.71- site, C+1.71- is bonded to four Tm3+ and one C+1.71- atom to form distorted CTm4C trigonal bipyramids that share a cornercorner with one TmC7 octahedra, a cornercorner with one CTm6 octahedra, corners with six equivalent CTm4C trigonal bipyramids, and edges with two equivalent CTm6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Tm3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with two equivalent CTm4C trigonal bipyramids, edges with two equivalent CTm6 octahedra, and edges with four equivalent CTm4C trigonal bipyramids.},
doi = {10.17188/1722265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}