Materials Data on Se2S(NCl)2 by Materials Project
Abstract
Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-653096
- 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; Se2S(NCl)2; Cl-N-S-Se
- OSTI Identifier:
- 1281206
- DOI:
- https://doi.org/10.17188/1281206
Citation Formats
The Materials Project. Materials Data on Se2S(NCl)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281206.
The Materials Project. Materials Data on Se2S(NCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281206
The Materials Project. 2020.
"Materials Data on Se2S(NCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281206. https://www.osti.gov/servlets/purl/1281206. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281206,
title = {Materials Data on Se2S(NCl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Se2- and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1281206},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}