DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Fe2(MoO4)3 by Materials Project

Abstract

Fe2(MoO4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.78–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.49 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent FeO5 square pyramids, corners with three MoO5 trigonal bipyramids, and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with two equivalent MoO5 trigonal bipyramids, and edges with two MoO5 trigonal bipyramids. There are a spread of Fe–O bondmore » distances ranging from 2.04–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Mo6+ and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-699382
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; Fe2(MoO4)3; Fe-Mo-O
OSTI Identifier:
1285489
DOI:
https://doi.org/10.17188/1285489

Citation Formats

The Materials Project. Materials Data on Fe2(MoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285489.
The Materials Project. Materials Data on Fe2(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285489
The Materials Project. 2020. "Materials Data on Fe2(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285489. https://www.osti.gov/servlets/purl/1285489. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285489,
title = {Materials Data on Fe2(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2(MoO4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.78–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.49 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent FeO5 square pyramids, corners with three MoO5 trigonal bipyramids, and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with two equivalent MoO5 trigonal bipyramids, and edges with two MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Mo6+ and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.},
doi = {10.17188/1285489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}