U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sb2C6(Br3N)3 by Materials Project
Abstract
C2Sb2NBr7(C2NBr)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C2NBr clusters and one C2Sb2NBr7 ribbon oriented in the (0, 1, 0) direction. In two of the C2NBr clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.32 Å. The C–Br bond length is 1.94 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- is bonded in a single-bond geometry to one C4+ atom. In two of the C2NBr clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.93 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220030
- 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; Sb2C6(Br3N)3; Br-C-N-Sb
- OSTI Identifier:
- 1684559
- DOI:
- https://doi.org/10.17188/1684559
Citation Formats
The Materials Project. Materials Data on Sb2C6(Br3N)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1684559.
The Materials Project. Materials Data on Sb2C6(Br3N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1684559
The Materials Project. 2019.
"Materials Data on Sb2C6(Br3N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1684559. https://www.osti.gov/servlets/purl/1684559. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684559,
title = {Materials Data on Sb2C6(Br3N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {C2Sb2NBr7(C2NBr)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C2NBr clusters and one C2Sb2NBr7 ribbon oriented in the (0, 1, 0) direction. In two of the C2NBr clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.32 Å. The C–Br bond length is 1.94 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- is bonded in a single-bond geometry to one C4+ atom. In two of the C2NBr clusters, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.93 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C4+ atoms. Br1- is bonded in a single-bond geometry to one C4+ atom. In the C2Sb2NBr7 ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one Br1- atom. The C–N bond length is 1.32 Å. The C–Br bond length is 1.94 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.52–2.64 Å. In the second Sb3- site, Sb3- is bonded to six Br1- atoms to form distorted corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Br bond distances ranging from 2.57–3.26 Å. N3- is bonded in a linear geometry to two C4+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Sb3- atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3- atom. In the fifth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Sb3- atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3- atom. In the seventh Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Sb3- atoms.},
doi = {10.17188/1684559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}