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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1197080
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; TmC6(OF)9; C-F-O-Tm
OSTI Identifier:
1758501
DOI:
https://doi.org/10.17188/1758501

Citation Formats

The Materials Project. Materials Data on TmC6(OF)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758501.
The Materials Project. Materials Data on TmC6(OF)9 by Materials Project. United States. doi:https://doi.org/10.17188/1758501
The Materials Project. 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},
author = {The 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 = {2020},
month = {9}
}