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Title: Materials Data on Na2As4O11 by Materials Project

Abstract

Na2As4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.02 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one AsO6 octahedra, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and twomore » As5+ atoms. 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 bent 120 degrees geometry to two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent As5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504953
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; Na2As4O11; As-Na-O
OSTI Identifier:
1262146
DOI:
10.17188/1262146

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2As4O11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1262146.
Persson, Kristin, & Project, Materials. Materials Data on Na2As4O11 by Materials Project. United States. doi:10.17188/1262146.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Na2As4O11 by Materials Project". United States. doi:10.17188/1262146. https://www.osti.gov/servlets/purl/1262146. Pub date:Tue Jun 04 00:00:00 EDT 2019
@article{osti_1262146,
title = {Materials Data on Na2As4O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2As4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.02 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one AsO6 octahedra, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two As5+ atoms. 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 bent 120 degrees geometry to two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent As5+ atoms.},
doi = {10.17188/1262146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}

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