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Title: Materials Data on NaSrPH18SO12 by Materials Project

Abstract

NaSrPH18SO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Na–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.65 Å) and three longer (2.85 Å) Sr–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.06 Å. All P–O bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201060
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; NaSrPH18SO12; H-Na-O-P-S-Sr
OSTI Identifier:
1731836
DOI:
https://doi.org/10.17188/1731836

Citation Formats

The Materials Project. Materials Data on NaSrPH18SO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731836.
The Materials Project. Materials Data on NaSrPH18SO12 by Materials Project. United States. doi:https://doi.org/10.17188/1731836
The Materials Project. 2020. "Materials Data on NaSrPH18SO12 by Materials Project". United States. doi:https://doi.org/10.17188/1731836. https://www.osti.gov/servlets/purl/1731836. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731836,
title = {Materials Data on NaSrPH18SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSrPH18SO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Na–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.65 Å) and three longer (2.85 Å) Sr–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.06 Å. All P–O bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.},
doi = {10.17188/1731836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}