Materials Data on BaH2CSNClO by Materials Project
Abstract
BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-643643
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaH2CSNClO; Ba-C-Cl-H-N-O-S
- OSTI Identifier:
- 1280334
- DOI:
- 10.17188/1280334
Citation Formats
The Materials Project. Materials Data on BaH2CSNClO by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280334.
The Materials Project. Materials Data on BaH2CSNClO by Materials Project. United States. doi:10.17188/1280334.
The Materials Project. 2020.
"Materials Data on BaH2CSNClO by Materials Project". United States. doi:10.17188/1280334. https://www.osti.gov/servlets/purl/1280334. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1280334,
title = {Materials Data on BaH2CSNClO by Materials Project},
author = {The Materials Project},
abstractNote = {BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.},
doi = {10.17188/1280334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}