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Title: Materials Data on Zr4MnO9 by Materials Project

Abstract

Zr4MnO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.25 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.30 Å. Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to formmore » distorted OZr3Mn tetrahedra that share corners with ten OZr4 tetrahedra and edges with four OZr3Mn tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of edge and corner-sharing OZr3Mn tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OZr3Mn tetrahedra. In the sixth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OZr3Mn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of edge and corner-sharing OZr3Mn tetrahedra. In the ninth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OZr3Mn tetrahedra.« less

Publication Date:
Other Number(s):
mp-763464
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; Zr4MnO9; Mn-O-Zr
OSTI Identifier:
1293546
DOI:
10.17188/1293546

Citation Formats

The Materials Project. Materials Data on Zr4MnO9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1293546.
The Materials Project. Materials Data on Zr4MnO9 by Materials Project. United States. doi:10.17188/1293546.
The Materials Project. 2017. "Materials Data on Zr4MnO9 by Materials Project". United States. doi:10.17188/1293546. https://www.osti.gov/servlets/purl/1293546. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293546,
title = {Materials Data on Zr4MnO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4MnO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.25 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.30 Å. Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form distorted OZr3Mn tetrahedra that share corners with ten OZr4 tetrahedra and edges with four OZr3Mn tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of edge and corner-sharing OZr3Mn tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OZr3Mn tetrahedra. In the sixth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OZr3Mn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of edge and corner-sharing OZr3Mn tetrahedra. In the ninth O2- site, O2- is bonded to three Zr4+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OZr3Mn tetrahedra.},
doi = {10.17188/1293546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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