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Title: Materials Data on Zn2Fe2O5 by Materials Project

Abstract

Fe2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atomsmore » to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-4000
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; Zn2Fe2O5; Fe-O-Zn
OSTI Identifier:
1320827
DOI:
https://doi.org/10.17188/1320827

Citation Formats

The Materials Project. Materials Data on Zn2Fe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320827.
The Materials Project. Materials Data on Zn2Fe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1320827
The Materials Project. 2020. "Materials Data on Zn2Fe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1320827. https://www.osti.gov/servlets/purl/1320827. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320827,
title = {Materials Data on Zn2Fe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra.},
doi = {10.17188/1320827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}