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Title: Materials Data on Na3AsH18Se4O9 by Materials Project

Abstract

Na3AsH18Se4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. All Na–Se bond lengths are 3.19 Å. All Na–O bond lengths are 2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.40 Å) and three longer (2.45 Å) Na–O bond lengths. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. All As–Se bond lengths are 2.36 Å. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 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 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one As5+ atom. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Na1+ and one As5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-23961
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; Na3AsH18Se4O9; As-H-Na-O-Se
OSTI Identifier:
1199834
DOI:
https://doi.org/10.17188/1199834

Citation Formats

The Materials Project. Materials Data on Na3AsH18Se4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199834.
The Materials Project. Materials Data on Na3AsH18Se4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1199834
The Materials Project. 2020. "Materials Data on Na3AsH18Se4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1199834. https://www.osti.gov/servlets/purl/1199834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199834,
title = {Materials Data on Na3AsH18Se4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3AsH18Se4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. All Na–Se bond lengths are 3.19 Å. All Na–O bond lengths are 2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.40 Å) and three longer (2.45 Å) Na–O bond lengths. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. All As–Se bond lengths are 2.36 Å. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 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 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one As5+ atom. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Na1+ and one As5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},
doi = {10.17188/1199834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}