Materials Data on LaH13C3S3O11 by Materials Project
LaH4S3O11(CH3)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six methane molecules and one LaH4S3O11 ribbon oriented in the (1, 0, 0) direction. In the LaH4S3O11 ribbon, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.93 Å. There are four 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 0.99 Å. In the third 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 fourth 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 three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent La3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ 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:
- 1285305
- Report Number(s):
- mp-698218
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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