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

Title: Materials Data on Sr3FeMoO7 by Materials Project

Abstract

Sr3FeMoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mo–O bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share amore » cornercorner with one MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OSr5Mo octahedra. The corner-sharing octahedra tilt angles range from 6–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with four OSr5Mo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1218421
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; Sr3FeMoO7; Fe-Mo-O-Sr
OSTI Identifier:
1748391
DOI:
https://doi.org/10.17188/1748391

Citation Formats

The Materials Project. Materials Data on Sr3FeMoO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748391.
The Materials Project. Materials Data on Sr3FeMoO7 by Materials Project. United States. doi:https://doi.org/10.17188/1748391
The Materials Project. 2020. "Materials Data on Sr3FeMoO7 by Materials Project". United States. doi:https://doi.org/10.17188/1748391. https://www.osti.gov/servlets/purl/1748391. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1748391,
title = {Materials Data on Sr3FeMoO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3FeMoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mo–O bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OSr5Mo octahedra. The corner-sharing octahedra tilt angles range from 6–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with four OSr5Mo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.},
doi = {10.17188/1748391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}