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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1220030
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; 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 = {2019},
month = {1}
}