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Title: Materials Data on NaZnAsO4 by Materials Project

Abstract

NaZnAsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent AsO4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is three shorter (1.72 Å) andmore » one longer (1.74 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201715
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; NaZnAsO4; As-Na-O-Zn
OSTI Identifier:
1711455
DOI:
https://doi.org/10.17188/1711455

Citation Formats

The Materials Project. Materials Data on NaZnAsO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711455.
The Materials Project. Materials Data on NaZnAsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1711455
The Materials Project. 2019. "Materials Data on NaZnAsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1711455. https://www.osti.gov/servlets/purl/1711455. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711455,
title = {Materials Data on NaZnAsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZnAsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent AsO4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom.},
doi = {10.17188/1711455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}