U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaAsH4O5 by Materials Project
Abstract
NaAsH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.45–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.46–2.77 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–65°. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559005
- 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; NaAsH4O5; As-H-Na-O
- OSTI Identifier:
- 1270603
- DOI:
- https://doi.org/10.17188/1270603
Citation Formats
The Materials Project. Materials Data on NaAsH4O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270603.
The Materials Project. Materials Data on NaAsH4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1270603
The Materials Project. 2020.
"Materials Data on NaAsH4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1270603. https://www.osti.gov/servlets/purl/1270603. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270603,
title = {Materials Data on NaAsH4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAsH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.45–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.46–2.77 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–65°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. 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. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one As5+, and one H1+ atom.},
doi = {10.17188/1270603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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