U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-763464
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mn-O-Zr; Zr4MnO9; crystal structure
- OSTI Identifier:
- 1293546
- DOI:
- https://doi.org/10.17188/1293546
Citation Formats
Materials Data on Zr4MnO9 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1293546.
Materials Data on Zr4MnO9 by Materials Project. United States. doi:https://doi.org/10.17188/1293546
2017.
"Materials Data on Zr4MnO9 by Materials Project". United States. doi:https://doi.org/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},
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}
}