U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaH13C3S3O11 by Materials Project
Abstract
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 bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-698218
- 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; LaH13C3S3O11; C-H-La-O-S
- OSTI Identifier:
- 1285305
- DOI:
- https://doi.org/10.17188/1285305
Citation Formats
The Materials Project. Materials Data on LaH13C3S3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285305.
The Materials Project. Materials Data on LaH13C3S3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1285305
The Materials Project. 2020.
"Materials Data on LaH13C3S3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1285305. https://www.osti.gov/servlets/purl/1285305. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285305,
title = {Materials Data on LaH13C3S3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1285305},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}