Materials Data on Li2H32Pt(C6O)2 by Materials Project
Li2PtH20(C4O)2(CH3)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of thirty-two methane molecules and four Li2PtH20(C4O)2 clusters. In each Li2PtH20(C4O)2 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. The Li–H bond length is 2.06 Å. The Li–O bond length is 2.25 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four H1+ and one O2- atom. There are a spread of Li–H bond distances ranging from 2.03–2.23 Å. The Li–O bond length is 2.37 Å. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C+2.67- atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Pt–C bond lengths. There are eight inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fourth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the sixth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the seventh C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the eighth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Li1+ and one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Li1+ and one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourteenth H1+ site, H1+ is bonded in a distorted water-like geometry to one Li1+ and one C+2.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two C+2.67- atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two C+2.67- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1700971
- Report Number(s):
- mp-1198280
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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