skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on AgB11H6CBr6 by Materials Project

Abstract

Ag(BBr)5B5CH6BBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four bromoborane molecules; four B5CH6 clusters; and two Ag(BBr)5 ribbons oriented in the (1, 0, 0) direction. In each B5CH6 cluster, there are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. C4- is bonded in a 1-coordinate geometry to five B+0.27+ and one H1+ atom. The C–H bond length is 1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the second H1+ site, H1+ is bonded in amore » single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In each Ag(BBr)5 ribbon, Ag1+ is bonded to six Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ag–Br bond distances ranging from 2.83–3.02 Å. There are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. In the second B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.97 Å. In the third B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one B+0.27+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom.« less

Publication Date:
Other Number(s):
mp-703539
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; AgB11H6CBr6; Ag-B-Br-C-H
OSTI Identifier:
1285643
DOI:
https://doi.org/10.17188/1285643

Citation Formats

The Materials Project. Materials Data on AgB11H6CBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285643.
The Materials Project. Materials Data on AgB11H6CBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1285643
The Materials Project. 2020. "Materials Data on AgB11H6CBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1285643. https://www.osti.gov/servlets/purl/1285643. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1285643,
title = {Materials Data on AgB11H6CBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag(BBr)5B5CH6BBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four bromoborane molecules; four B5CH6 clusters; and two Ag(BBr)5 ribbons oriented in the (1, 0, 0) direction. In each B5CH6 cluster, there are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. C4- is bonded in a 1-coordinate geometry to five B+0.27+ and one H1+ atom. The C–H bond length is 1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In each Ag(BBr)5 ribbon, Ag1+ is bonded to six Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ag–Br bond distances ranging from 2.83–3.02 Å. There are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. In the second B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.97 Å. In the third B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one B+0.27+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom.},
doi = {10.17188/1285643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}