Materials Data on TbH9C28(O3F5)4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1725505· OSTI ID:1725505

TbH9(CO3)4(C)4(CF)20 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty fluoromethane molecules, eight medicinal charcoal molecules, and one TbH9(CO3)4 cluster. In the TbH9(CO3)4 cluster, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.48 Å. There are four inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+1.14+ site, C+1.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C+1.14+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one C+1.14+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C+1.14+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one C+1.14+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one C+1.14+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.14+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms.

• 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: 1725505
• Report Number(s): mp-1209647
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-H-O-Tb
TbH9C28(O3F5)4
crystal structure