Materials Data on NdH10C21O11F15 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723842· OSTI ID:1723842

NdC3H8O10(C)3(CF)15H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty fluoromethane molecules, six methane molecules, two water molecules, and one NdC3H8O10 cluster. In the NdC3H8O10 cluster, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.71 Å. There are three 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 1.27 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. There are eight 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. 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 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.14+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one C+1.14+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.14+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C+1.14+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.14+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ 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: 1723842
• Report Number(s): mp-1212507
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-H-Nd-O
NdH10C21O11F15
crystal structure