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Title: Materials Data on Sr4Fe3MoO12 by Materials Project

Abstract

Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.91 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent FeO6 octahedra, andmore » faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.03 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Mo, and one Fe atom to form distorted OSr4FeMo octahedra that share corners with fourteen OSr4FeMo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeMo octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4FeMo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Mo, and one Fe atom.« less

Publication Date:
Other Number(s):
mp-1218549
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr4Fe3MoO12; Fe-Mo-O-Sr
OSTI Identifier:
1725068
DOI:
https://doi.org/10.17188/1725068

Citation Formats

The Materials Project. Materials Data on Sr4Fe3MoO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725068.
The Materials Project. Materials Data on Sr4Fe3MoO12 by Materials Project. United States. doi:https://doi.org/10.17188/1725068
The Materials Project. 2020. "Materials Data on Sr4Fe3MoO12 by Materials Project". United States. doi:https://doi.org/10.17188/1725068. https://www.osti.gov/servlets/purl/1725068. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1725068,
title = {Materials Data on Sr4Fe3MoO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.91 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.03 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Mo, and one Fe atom to form distorted OSr4FeMo octahedra that share corners with fourteen OSr4FeMo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeMo octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4FeMo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Mo, and one Fe atom.},
doi = {10.17188/1725068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}