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Title: Materials Data on NaH6C2S2N3O2 by Materials Project

Abstract

NaC2N3H6S2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaC2N3H6S2O2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.75 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.89 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. There are four inequivalent C4+ sites. In the firstmore » C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+2.33- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.33- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. In the fourth C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+ and one N+2.33- atom. The N–N bond length is 1.38 Å. In the second N+2.33- site, N+2.33- is bonded to two Na1+, one C4+, and one N+2.33- atom to form distorted NNa2CN tetrahedra that share corners with two NaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. The N–N bond length is 1.39 Å. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.78 Å. In the fifth N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one N+2.33- atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one O2- atom. The H–O bond length is 1.00 Å. In the tenth 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 eleventh 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 twelfth 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 four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1211315
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaH6C2S2N3O2; C-H-N-Na-O-S
OSTI Identifier:
1705518
DOI:
https://doi.org/10.17188/1705518

Citation Formats

The Materials Project. Materials Data on NaH6C2S2N3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705518.
The Materials Project. Materials Data on NaH6C2S2N3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1705518
The Materials Project. 2020. "Materials Data on NaH6C2S2N3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1705518. https://www.osti.gov/servlets/purl/1705518. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705518,
title = {Materials Data on NaH6C2S2N3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaC2N3H6S2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaC2N3H6S2O2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.75 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.89 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+2.33- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.33- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. In the fourth C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+ and one N+2.33- atom. The N–N bond length is 1.38 Å. In the second N+2.33- site, N+2.33- is bonded to two Na1+, one C4+, and one N+2.33- atom to form distorted NNa2CN tetrahedra that share corners with two NaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. The N–N bond length is 1.39 Å. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.78 Å. In the fifth N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one N+2.33- atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one O2- atom. The H–O bond length is 1.00 Å. In the tenth 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 eleventh 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 twelfth 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 four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},
doi = {10.17188/1705518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}