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Title: Materials Data on NaZnMoO5 by Materials Project

Abstract

NaMoZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.30 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and twomore » equivalent Zn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Mo, and two equivalent Zn atoms.« less

Publication Date:
Other Number(s):
mp-1180094
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; NaZnMoO5; Mo-Na-O-Zn
OSTI Identifier:
1727125
DOI:
https://doi.org/10.17188/1727125

Citation Formats

The Materials Project. Materials Data on NaZnMoO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727125.
The Materials Project. Materials Data on NaZnMoO5 by Materials Project. United States. doi:https://doi.org/10.17188/1727125
The Materials Project. 2020. "Materials Data on NaZnMoO5 by Materials Project". United States. doi:https://doi.org/10.17188/1727125. https://www.osti.gov/servlets/purl/1727125. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1727125,
title = {Materials Data on NaZnMoO5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMoZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.30 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Mo, and two equivalent Zn atoms.},
doi = {10.17188/1727125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}