U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3As4H5O14 by Materials Project
Abstract
Na3H5As4O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.94 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.81–1.95 Å. In the third As5+ site, As5+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222204
- 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; Na3As4H5O14; As-H-Na-O
- OSTI Identifier:
- 1738160
- DOI:
- https://doi.org/10.17188/1738160
Citation Formats
The Materials Project. Materials Data on Na3As4H5O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738160.
The Materials Project. Materials Data on Na3As4H5O14 by Materials Project. United States. doi:https://doi.org/10.17188/1738160
The Materials Project. 2020.
"Materials Data on Na3As4H5O14 by Materials Project". United States. doi:https://doi.org/10.17188/1738160. https://www.osti.gov/servlets/purl/1738160. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738160,
title = {Materials Data on Na3As4H5O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3H5As4O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.94 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.81–1.95 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are five inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two As5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two As5+ atoms.},
doi = {10.17188/1738160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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