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Title: Materials Data on Rb4Na2Mn2H12C10N11O6 by Materials Project

Abstract

(RbCN)2(RbNaC4N4H6O3)2Mn2N crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four Mn2N clusters; four RbCN ribbons oriented in the (0, 0, 1) direction; and two RbNaC4N4H6O3 sheets oriented in the (0, 1, 0) direction. In each Mn2N cluster, Mn2+ is bonded in a single-bond geometry to one N3- atom. The Mn–N bond length is 1.87 Å. N3- is bonded in a linear geometry to two equivalent Mn2+ atoms. In each RbCN ribbon, Rb1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (2.97 Å) and one longer (3.20 Å) Rb–N bond lengths. C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+2.30+ atom. In each RbNaC4N4H6O3 sheet, Rb1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent O2- atoms. There are two shorter (3.28 Å) and two longer (3.34 Å) Rb–N bond lengths. Both Rb–O bond lengths are 3.03 Å. Na1+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NaN2O4 octahedra. The corner-sharing octahedral tilt angles aremore » 52°. Both Na–N bond lengths are 2.49 Å. There are two shorter (2.44 Å) and two longer (2.63 Å) Na–O bond lengths. There are two inequivalent C+2.30+ sites. In the first C+2.30+ site, C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.30+ site, C+2.30+ 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 distorted linear geometry to one Na1+ and one C+2.30+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+2.30+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1196770
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; Rb4Na2Mn2H12C10N11O6; C-H-Mn-N-Na-O-Rb
OSTI Identifier:
1729638
DOI:
https://doi.org/10.17188/1729638

Citation Formats

The Materials Project. Materials Data on Rb4Na2Mn2H12C10N11O6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729638.
The Materials Project. Materials Data on Rb4Na2Mn2H12C10N11O6 by Materials Project. United States. doi:https://doi.org/10.17188/1729638
The Materials Project. 2019. "Materials Data on Rb4Na2Mn2H12C10N11O6 by Materials Project". United States. doi:https://doi.org/10.17188/1729638. https://www.osti.gov/servlets/purl/1729638. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729638,
title = {Materials Data on Rb4Na2Mn2H12C10N11O6 by Materials Project},
author = {The Materials Project},
abstractNote = {(RbCN)2(RbNaC4N4H6O3)2Mn2N crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four Mn2N clusters; four RbCN ribbons oriented in the (0, 0, 1) direction; and two RbNaC4N4H6O3 sheets oriented in the (0, 1, 0) direction. In each Mn2N cluster, Mn2+ is bonded in a single-bond geometry to one N3- atom. The Mn–N bond length is 1.87 Å. N3- is bonded in a linear geometry to two equivalent Mn2+ atoms. In each RbCN ribbon, Rb1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (2.97 Å) and one longer (3.20 Å) Rb–N bond lengths. C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+2.30+ atom. In each RbNaC4N4H6O3 sheet, Rb1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent O2- atoms. There are two shorter (3.28 Å) and two longer (3.34 Å) Rb–N bond lengths. Both Rb–O bond lengths are 3.03 Å. Na1+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Na–N bond lengths are 2.49 Å. There are two shorter (2.44 Å) and two longer (2.63 Å) Na–O bond lengths. There are two inequivalent C+2.30+ sites. In the first C+2.30+ site, C+2.30+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.30+ site, C+2.30+ 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 distorted linear geometry to one Na1+ and one C+2.30+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+2.30+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two H1+ atoms.},
doi = {10.17188/1729638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}