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Title: Materials Data on RbAs7H24C8N3 by Materials Project

Abstract

(RbC4As7NH12)2(N(CH3)4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four tetramethylammonium molecules; and two RbC4As7NH12 ribbons oriented in the (0, 1, 0) direction. In each RbC4As7NH12 ribbon, Rb1+ is bonded in a 9-coordinate geometry to eight As+2.29- and one H1+ atom. There are a spread of Rb–As bond distances ranging from 3.62–4.03 Å. The Rb–H bond length is 3.34 Å. There are four inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C site, C is bonded to one N3- and three H1+ atoms tomore » form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. There are seven inequivalent As+2.29- sites. In the first As+2.29- site, As+2.29- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three As+2.29- atoms. There are a spread of As–As bond distances ranging from 2.39–2.58 Å. In the second As+2.29- site, As+2.29- is bonded in a distorted trigonal non-coplanar geometry to three As+2.29- atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) As–As bond lengths. In the third As+2.29- site, As+2.29- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three As+2.29- atoms. The As–As bond length is 2.41 Å. In the fourth As+2.29- site, As+2.29- is bonded in a distorted see-saw-like geometry to one Rb1+ and three As+2.29- atoms. There are a spread of As–As bond distances ranging from 2.45–2.47 Å. In the fifth As+2.29- site, As+2.29- is bonded in a distorted T-shaped geometry to one Rb1+ and two As+2.29- atoms. In the sixth As+2.29- site, As+2.29- is bonded in a water-like geometry to two As+2.29- atoms. In the seventh As+2.29- site, As+2.29- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two As+2.29- atoms. N3- is bonded in a tetrahedral geometry to four C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707888
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; RbAs7H24C8N3; As-C-H-N-Rb
OSTI Identifier:
1286500
DOI:
10.17188/1286500

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbAs7H24C8N3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1286500.
Persson, Kristin, & Project, Materials. Materials Data on RbAs7H24C8N3 by Materials Project. United States. doi:10.17188/1286500.
Persson, Kristin, and Project, Materials. 2016. "Materials Data on RbAs7H24C8N3 by Materials Project". United States. doi:10.17188/1286500. https://www.osti.gov/servlets/purl/1286500. Pub date:Thu Aug 18 00:00:00 EDT 2016
@article{osti_1286500,
title = {Materials Data on RbAs7H24C8N3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(RbC4As7NH12)2(N(CH3)4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four tetramethylammonium molecules; and two RbC4As7NH12 ribbons oriented in the (0, 1, 0) direction. In each RbC4As7NH12 ribbon, Rb1+ is bonded in a 9-coordinate geometry to eight As+2.29- and one H1+ atom. There are a spread of Rb–As bond distances ranging from 3.62–4.03 Å. The Rb–H bond length is 3.34 Å. There are four inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. There are seven inequivalent As+2.29- sites. In the first As+2.29- site, As+2.29- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three As+2.29- atoms. There are a spread of As–As bond distances ranging from 2.39–2.58 Å. In the second As+2.29- site, As+2.29- is bonded in a distorted trigonal non-coplanar geometry to three As+2.29- atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) As–As bond lengths. In the third As+2.29- site, As+2.29- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three As+2.29- atoms. The As–As bond length is 2.41 Å. In the fourth As+2.29- site, As+2.29- is bonded in a distorted see-saw-like geometry to one Rb1+ and three As+2.29- atoms. There are a spread of As–As bond distances ranging from 2.45–2.47 Å. In the fifth As+2.29- site, As+2.29- is bonded in a distorted T-shaped geometry to one Rb1+ and two As+2.29- atoms. In the sixth As+2.29- site, As+2.29- is bonded in a water-like geometry to two As+2.29- atoms. In the seventh As+2.29- site, As+2.29- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two As+2.29- atoms. N3- is bonded in a tetrahedral geometry to four C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1286500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {8}
}

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