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

Title: Materials Data on Sr7SmFe4(MoO6)4 by Materials Project

Abstract

Sr7SmFe4(MoO6)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.29–2.60 Å. In the seventh Sr2+ site, Sr2+ ismore » bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.28–2.71 Å. Sm3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.17–2.57 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mo–O bond distances ranging from 1.79–2.28 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Fe–O bond distances ranging from 1.80–2.37 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Fe–O bond distances ranging from 1.76–2.38 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of Fe–O bond distances ranging from 1.89–2.51 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Fe–O bond distances ranging from 1.76–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mo5+, and one Fe+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Sr2+, one Sm3+, and two Fe+2.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-694963
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; Sr7SmFe4(MoO6)4; Fe-Mo-O-Sm-Sr
OSTI Identifier:
1284747
DOI:
https://doi.org/10.17188/1284747

Citation Formats

The Materials Project. Materials Data on Sr7SmFe4(MoO6)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284747.
Copy to clipboard
The Materials Project. Materials Data on Sr7SmFe4(MoO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1284747
Copy to clipboard
The Materials Project. 2020. "Materials Data on Sr7SmFe4(MoO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1284747. https://www.osti.gov/servlets/purl/1284747. Pub date:Fri Jun 05 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1284747,
title = {Materials Data on Sr7SmFe4(MoO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr7SmFe4(MoO6)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.27–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.29–2.60 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.28–2.71 Å. Sm3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.17–2.57 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mo–O bond distances ranging from 1.79–2.28 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Fe–O bond distances ranging from 1.80–2.37 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Fe–O bond distances ranging from 1.76–2.38 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of Fe–O bond distances ranging from 1.89–2.51 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Fe–O bond distances ranging from 1.76–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mo5+, and one Fe+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, one Mo5+, and one Fe+2.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one Fe+2.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, one Mo5+, and one Fe+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mo5+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mo5+, and one Fe+2.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Sr2+, one Sm3+, and two Fe+2.75+ atoms.},
doi = {10.17188/1284747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1284747
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: