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Title: Materials Data on NaAs3H2O9 by Materials Project

Abstract

NaAs3H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AsO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of As–O bond distances ranging from 1.65–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of As–O bond distances ranging from 1.85–1.88 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6more » octahedra and corners with two equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-730154
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; NaAs3H2O9; As-H-Na-O
OSTI Identifier:
1287651
DOI:
10.17188/1287651

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaAs3H2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287651.
Persson, Kristin, & Project, Materials. Materials Data on NaAs3H2O9 by Materials Project. United States. doi:10.17188/1287651.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaAs3H2O9 by Materials Project". United States. doi:10.17188/1287651. https://www.osti.gov/servlets/purl/1287651. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287651,
title = {Materials Data on NaAs3H2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaAs3H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AsO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of As–O bond distances ranging from 1.65–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of As–O bond distances ranging from 1.85–1.88 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.},
doi = {10.17188/1287651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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