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Title: Materials Data on Na2P2H3(SO2)2 by Materials Project

Abstract

(Na4P4H5(SO2)4)2H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules and one Na4P4H5(SO2)4 sheet oriented in the (0, -1, 1) direction. In the Na4P4H5(SO2)4 sheet, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two H+0.33+, one S2-, and one O2- atom. There are one shorter (2.48 Å) and one longer (2.55 Å) Na–H bond lengths. The Na–S bond length is 2.86 Å. The Na–O bond length is 2.39 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two H+0.33+, one S2-, and three O2- atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Na–H bond lengths. The Na–S bond length is 2.91 Å. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two H+0.33+, one S2-, and two O2- atoms. There are one shorter (2.37 Å) and one longer (2.69 Å) Na–H bond lengths. The Na–S bond length is 2.93 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Na–O bond lengths. In themore » fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Na–S bond length is 2.94 Å. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 2.00 Å. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a distorted L-shaped geometry to two Na1+ atoms. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Na1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Na1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210903
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; Na2P2H3(SO2)2; H-Na-O-P-S
OSTI Identifier:
1708239
DOI:
https://doi.org/10.17188/1708239

Citation Formats

The Materials Project. Materials Data on Na2P2H3(SO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708239.
The Materials Project. Materials Data on Na2P2H3(SO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708239
The Materials Project. 2019. "Materials Data on Na2P2H3(SO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708239. https://www.osti.gov/servlets/purl/1708239. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708239,
title = {Materials Data on Na2P2H3(SO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(Na4P4H5(SO2)4)2H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules and one Na4P4H5(SO2)4 sheet oriented in the (0, -1, 1) direction. In the Na4P4H5(SO2)4 sheet, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two H+0.33+, one S2-, and one O2- atom. There are one shorter (2.48 Å) and one longer (2.55 Å) Na–H bond lengths. The Na–S bond length is 2.86 Å. The Na–O bond length is 2.39 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two H+0.33+, one S2-, and three O2- atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Na–H bond lengths. The Na–S bond length is 2.91 Å. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two H+0.33+, one S2-, and two O2- atoms. There are one shorter (2.37 Å) and one longer (2.69 Å) Na–H bond lengths. The Na–S bond length is 2.93 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Na–S bond length is 2.94 Å. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 2.00 Å. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a distorted L-shaped geometry to two Na1+ atoms. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Na1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Na1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Na1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.},
doi = {10.17188/1708239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}