Materials Data on TmC6(OF)9 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758501· OSTI ID:1758501

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1758501
• Report Number(s): mp-1197080
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-O-Tm
TmC6(OF)9
crystal structure