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Title: Materials Data on VH15C4S2(NO5)2 by Materials Project

Abstract

VC2NH7S2O9N(CH3)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four dimethylazanium molecules; four water molecules; and two VC2NH7S2O9 sheets oriented in the (0, 1, 0) direction. In each VC2NH7S2O9 sheet, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a distorted tetrahedral geometry to two C+2.50+ and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore » geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202300
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; VH15C4S2(NO5)2; C-H-N-O-S-V
OSTI Identifier:
1654956
DOI:
https://doi.org/10.17188/1654956

Citation Formats

The Materials Project. Materials Data on VH15C4S2(NO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654956.
The Materials Project. Materials Data on VH15C4S2(NO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654956
The Materials Project. 2020. "Materials Data on VH15C4S2(NO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654956. https://www.osti.gov/servlets/purl/1654956. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654956,
title = {Materials Data on VH15C4S2(NO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {VC2NH7S2O9N(CH3)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four dimethylazanium molecules; four water molecules; and two VC2NH7S2O9 sheets oriented in the (0, 1, 0) direction. In each VC2NH7S2O9 sheet, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a distorted tetrahedral geometry to two C+2.50+ and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are seven 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1654956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}