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Title: Materials Data on InC4Br7N4 by Materials Project

Abstract

InBr6C4N4Br crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four C4N4Br clusters and four InBr6 clusters. In each C4N4Br cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.32 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.40 Å. Br1- is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.more » In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.« less

Publication Date:
Other Number(s):
mp-1196807
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; InC4Br7N4; Br-C-In-N
OSTI Identifier:
1683893
DOI:
https://doi.org/10.17188/1683893

Citation Formats

The Materials Project. Materials Data on InC4Br7N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683893.
The Materials Project. Materials Data on InC4Br7N4 by Materials Project. United States. doi:https://doi.org/10.17188/1683893
The Materials Project. 2020. "Materials Data on InC4Br7N4 by Materials Project". United States. doi:https://doi.org/10.17188/1683893. https://www.osti.gov/servlets/purl/1683893. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1683893,
title = {Materials Data on InC4Br7N4 by Materials Project},
author = {The Materials Project},
abstractNote = {InBr6C4N4Br crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four C4N4Br clusters and four InBr6 clusters. In each C4N4Br cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.32 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.40 Å. Br1- is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.},
doi = {10.17188/1683893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}