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Title: Materials Data on ZrNb2ZnO8 by Materials Project

Abstract

ZnZrNb2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share cornersmore » with eight NbO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zn–O bond distances ranging from 2.05–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+, one Nb5+, and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1215249
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; ZrNb2ZnO8; Nb-O-Zn-Zr
OSTI Identifier:
1716490
DOI:
https://doi.org/10.17188/1716490

Citation Formats

The Materials Project. Materials Data on ZrNb2ZnO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1716490.
The Materials Project. Materials Data on ZrNb2ZnO8 by Materials Project. United States. doi:https://doi.org/10.17188/1716490
The Materials Project. 2019. "Materials Data on ZrNb2ZnO8 by Materials Project". United States. doi:https://doi.org/10.17188/1716490. https://www.osti.gov/servlets/purl/1716490. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1716490,
title = {Materials Data on ZrNb2ZnO8 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnZrNb2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zn–O bond distances ranging from 2.05–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+, one Nb5+, and one Zn2+ atom.},
doi = {10.17188/1716490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}