U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TmC6(OF)9 by Materials Project
Abstract
Tm(CO3)3(CF3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve fluoroform molecules and two Tm(CO3)3 ribbons oriented in the (0, 0, 1) direction. In each Tm(CO3)3 ribbon, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.73 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site,more »
- Publication Date:
- Other Number(s):
- mp-1197080
- 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-F-O-Tm; TmC6(OF)9; crystal structure
- OSTI Identifier:
- 1758501
- DOI:
- https://doi.org/10.17188/1758501
Citation Formats
Materials Data on TmC6(OF)9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1758501.
Materials Data on TmC6(OF)9 by Materials Project. United States. doi:https://doi.org/10.17188/1758501
2020.
"Materials Data on TmC6(OF)9 by Materials Project". United States. doi:https://doi.org/10.17188/1758501. https://www.osti.gov/servlets/purl/1758501. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758501,
title = {Materials Data on TmC6(OF)9 by Materials Project},
abstractNote = {Tm(CO3)3(CF3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve fluoroform molecules and two Tm(CO3)3 ribbons oriented in the (0, 0, 1) direction. In each Tm(CO3)3 ribbon, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.73 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one O2- atom. The O–O bond length is 1.23 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tm3+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom.},
doi = {10.17188/1758501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}