U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnZnO2 by Materials Project
Abstract
MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-4875
- 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; MnZnO2; Mn-O-Zn
- OSTI Identifier:
- 1321165
- DOI:
- https://doi.org/10.17188/1321165
Citation Formats
The Materials Project. Materials Data on MnZnO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321165.
The Materials Project. Materials Data on MnZnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321165
The Materials Project. 2020.
"Materials Data on MnZnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321165. https://www.osti.gov/servlets/purl/1321165. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1321165,
title = {Materials Data on MnZnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.31 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.26 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.28 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form OMn3Zn2 trigonal bipyramids that share corners with four OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms.},
doi = {10.17188/1321165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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